Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11416. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.37823 -1.41062 0.50966 H -0.06308 -1.04036 1.48024 H -0.26352 -2.48091 0.40075 C -1.25952 -0.70671 -0.28513 H -1.84507 -1.22453 -1.04432 C -1.26101 0.70438 -0.28496 H -1.84787 1.22116 -1.04385 C -0.381 1.40991 0.50976 H -0.06462 1.04001 1.48007 H -0.26849 2.48046 0.40114 C 1.45576 0.69224 -0.25425 H 1.98259 1.24917 0.51041 H 1.29127 1.24404 -1.17189 C 1.45723 -0.68953 -0.25384 H 1.29417 -1.24225 -1.17118 H 1.98528 -1.2448 0.5112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378232 -1.410615 0.509655 2 1 0 -0.063081 -1.040362 1.480235 3 1 0 -0.263520 -2.480913 0.400751 4 6 0 -1.259518 -0.706710 -0.285126 5 1 0 -1.845074 -1.224527 -1.044315 6 6 0 -1.261009 0.704381 -0.284963 7 1 0 -1.847872 1.221156 -1.043854 8 6 0 -0.381004 1.409908 0.509761 9 1 0 -0.064615 1.040015 1.480067 10 1 0 -0.268493 2.480462 0.401139 11 6 0 1.455756 0.692238 -0.254253 12 1 0 1.982587 1.249171 0.510412 13 1 0 1.291267 1.244040 -1.171888 14 6 0 1.457232 -0.689534 -0.253836 15 1 0 1.294169 -1.242247 -1.171182 16 1 0 1.985281 -1.244802 0.511204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081923 1.811256 0.000000 4 C 1.379791 2.158538 2.147146 0.000000 5 H 2.145012 3.095605 2.483553 1.089669 0.000000 6 C 2.425680 2.755918 3.407534 1.411092 2.153702 7 H 3.391084 3.830270 4.278127 2.153717 2.445685 8 C 2.820524 2.654565 3.894120 2.425635 3.391003 9 H 2.654363 2.080378 3.688010 2.755857 3.830234 10 H 3.894136 3.688203 4.961378 3.407515 4.278071 11 C 2.892932 2.883959 3.667946 3.054623 3.897905 12 H 3.556393 3.219825 4.355519 3.869056 4.815324 13 H 3.558371 3.753200 4.331955 3.331408 3.993336 14 C 2.114664 2.332688 2.568757 2.716984 3.437484 15 H 2.377075 2.985448 2.536072 2.755578 3.141855 16 H 2.369323 2.275215 2.568516 3.384140 4.134207 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379769 2.145006 0.000000 9 H 2.158550 3.095641 1.085549 0.000000 10 H 2.147158 2.483605 1.081917 1.811226 0.000000 11 C 2.716966 3.437613 2.114818 2.332454 2.569108 12 H 3.383834 4.133878 2.369050 2.274866 2.568147 13 H 2.755355 3.141832 2.377382 2.985449 2.536928 14 C 3.054964 3.898535 2.893069 2.883362 3.668241 15 H 3.332218 3.994620 3.558890 3.752884 4.332744 16 H 3.869315 4.815830 3.556233 3.218875 4.355365 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083326 1.818814 0.000000 14 C 1.381773 2.149104 2.146875 0.000000 15 H 2.146882 3.083641 2.486289 1.083330 0.000000 16 H 2.149057 2.493975 3.083632 1.082795 1.818809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3991893 3.8661335 2.4556095 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470600994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860201769 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.16D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.75D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.05D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.84D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.63D-07 Max=5.05D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.30D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268418 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153939 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862494 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153860 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862499 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850785 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865334 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856139 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268418 2 H 0.149203 3 H 0.134659 4 C -0.153939 5 H 0.137506 6 C -0.153860 7 H 0.137501 8 C -0.268492 9 H 0.149215 10 H 0.134666 11 C -0.280317 12 H 0.137455 13 H 0.143861 14 C -0.280356 15 H 0.143866 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015444 4 C -0.016432 6 C -0.016359 8 C 0.015389 11 C 0.000999 14 C 0.000960 APT charges: 1 1 C -0.268418 2 H 0.149203 3 H 0.134659 4 C -0.153939 5 H 0.137506 6 C -0.153860 7 H 0.137501 8 C -0.268492 9 H 0.149215 10 H 0.134666 11 C -0.280317 12 H 0.137455 13 H 0.143861 14 C -0.280356 15 H 0.143866 16 H 0.137449 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015444 4 C -0.016432 6 C -0.016359 8 C 0.015389 11 C 0.000999 14 C 0.000960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470600994D+02 E-N=-2.461440447602D+02 KE=-2.102705538942D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.477 -0.009 60.151 7.645 0.007 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029290 0.000012072 -0.000012889 2 1 -0.000004516 -0.000000556 0.000002949 3 1 -0.000000028 0.000001251 -0.000000230 4 6 0.000021669 -0.000040117 0.000016651 5 1 -0.000003770 -0.000001952 0.000003584 6 6 0.000020110 0.000031487 0.000011087 7 1 -0.000000250 0.000001208 0.000000881 8 6 -0.000021939 -0.000010711 -0.000005031 9 1 -0.000016677 0.000002991 0.000013493 10 1 0.000001258 -0.000001902 -0.000005878 11 6 0.000004307 -0.000030855 -0.000005413 12 1 0.000011908 -0.000002805 -0.000006623 13 1 0.000006768 0.000002323 0.000000349 14 6 0.000001342 0.000039527 -0.000008898 15 1 0.000007789 -0.000000240 -0.000001354 16 1 0.000001318 -0.000001720 -0.000002680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040117 RMS 0.000013846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2614 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368894 -1.415470 0.518449 2 1 0 -0.023145 -1.036427 1.475509 3 1 0 -0.242093 -2.484081 0.408467 4 6 0 -1.231262 -0.712527 -0.278611 5 1 0 -1.813215 -1.221844 -1.046732 6 6 0 -1.232766 0.710250 -0.278446 7 1 0 -1.816023 1.218536 -1.046262 8 6 0 -0.371669 1.414777 0.518558 9 1 0 -0.024670 1.036161 1.475327 10 1 0 -0.247083 2.483672 0.408862 11 6 0 1.498553 0.684976 -0.256477 12 1 0 1.998953 1.251856 0.519036 13 1 0 1.307857 1.246711 -1.163370 14 6 0 1.500021 -0.682193 -0.256060 15 1 0 1.310751 -1.244898 -1.162656 16 1 0 2.001671 -1.247456 0.519827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085900 0.000000 3 H 1.081713 1.811689 0.000000 4 C 1.368617 2.154389 2.142179 0.000000 5 H 2.138539 3.098456 2.485814 1.089993 0.000000 6 C 2.428992 2.755072 3.414240 1.422778 2.158743 7 H 3.388288 3.828655 4.278185 2.158759 2.440382 8 C 2.830249 2.654360 3.902564 2.428951 3.388209 9 H 2.654166 2.072589 3.684774 2.755008 3.828611 10 H 3.902583 3.684967 4.967755 3.414222 4.278127 11 C 2.915432 2.877250 3.676264 3.066822 3.902343 12 H 3.566697 3.199994 4.357951 3.863849 4.806605 13 H 3.567523 3.734698 4.334954 3.326942 3.981013 14 C 2.151836 2.333205 2.592943 2.731544 3.448756 15 H 2.382523 2.963553 2.532849 2.743498 3.126201 16 H 2.376511 2.248941 2.564394 3.372759 4.124090 6 7 8 9 10 6 C 0.000000 7 H 1.089993 0.000000 8 C 1.368598 2.138534 0.000000 9 H 2.154398 3.098486 1.085894 0.000000 10 H 2.142192 2.485865 1.081707 1.811658 0.000000 11 C 2.731524 3.448893 2.151981 2.332956 2.593305 12 H 3.372436 4.123750 2.376214 2.248569 2.564018 13 H 2.743291 3.126202 2.382842 2.963559 2.533737 14 C 3.067168 3.902991 2.915569 2.876651 3.676574 15 H 3.327748 3.982307 3.568037 3.734371 4.335752 16 H 3.864121 4.807135 3.566543 3.199053 4.357812 11 12 13 14 15 11 C 0.000000 12 H 1.083132 0.000000 13 H 1.083682 1.818827 0.000000 14 C 1.367170 2.142488 2.140283 0.000000 15 H 2.140290 3.087959 2.491611 1.083686 0.000000 16 H 2.142445 2.499314 3.087945 1.083132 1.818825 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3834014 3.8274740 2.4373668 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9258440455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.049992 0.000045 0.007908 Rot= 1.000000 0.000000 0.000046 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111876842124 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.91D-03 Max=3.51D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.05D-04 Max=8.77D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.69D-05 Max=1.42D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.73D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.83D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=1.07D-07 Max=1.23D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.12D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.10D-09 Max=1.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010107675 -0.003804065 0.003808703 2 1 0.000492237 0.000063630 -0.000617103 3 1 -0.000422049 -0.000211372 0.000279889 4 6 0.000170133 -0.002601147 0.000637439 5 1 0.000229863 0.000161706 -0.000289466 6 6 0.000162243 0.002593393 0.000632995 7 1 0.000232768 -0.000161740 -0.000291652 8 6 -0.010103570 0.003785378 0.003817773 9 1 0.000480252 -0.000059823 -0.000607249 10 1 -0.000421744 0.000210142 0.000274668 11 6 0.010447911 -0.002428002 -0.004165742 12 1 -0.000443003 0.000017556 0.000051970 13 1 -0.000354883 0.000023501 0.000290377 14 6 0.010444501 0.002456240 -0.004167966 15 1 -0.000354470 -0.000022381 0.000289348 16 1 -0.000452516 -0.000023017 0.000056014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010447911 RMS 0.003367641 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023884 at pt 19 Maximum DWI gradient std dev = 0.034050289 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 0.26114 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386062 -1.421560 0.524178 2 1 0 -0.012989 -1.034438 1.467279 3 1 0 -0.251464 -2.488843 0.414168 4 6 0 -1.230687 -0.717189 -0.277224 5 1 0 -1.809481 -1.219274 -1.052694 6 6 0 -1.232187 0.714899 -0.277068 7 1 0 -1.812202 1.215956 -1.052292 8 6 0 -0.388839 1.420828 0.524301 9 1 0 -0.014714 1.034272 1.467209 10 1 0 -0.256415 2.488399 0.414472 11 6 0 1.515876 0.679955 -0.263354 12 1 0 1.992530 1.253889 0.521571 13 1 0 1.301253 1.248799 -1.160193 14 6 0 1.517329 -0.677123 -0.262949 15 1 0 1.304140 -1.246962 -1.159503 16 1 0 1.995118 -1.249547 0.522395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085581 0.000000 3 H 1.081347 1.811410 0.000000 4 C 1.360799 2.150982 2.139079 0.000000 5 H 2.133909 3.100293 2.488154 1.090159 0.000000 6 C 2.433594 2.754882 3.421051 1.432089 2.162380 7 H 3.387569 3.827490 4.279246 2.162392 2.435232 8 C 2.842389 2.656841 3.913634 2.433571 3.387518 9 H 2.656749 2.068710 3.684736 2.754859 3.827476 10 H 3.913645 3.684839 4.977244 3.421029 4.279185 11 C 2.941758 2.876050 3.691044 3.081527 3.910004 12 H 3.579906 3.186363 4.365213 3.861650 4.801055 13 H 3.579798 3.720754 4.342754 3.324975 3.972355 14 C 2.190126 2.337357 2.620962 2.748345 3.461978 15 H 2.392081 2.946180 2.537442 2.735767 3.115576 16 H 2.387386 2.229702 2.568015 3.365800 4.117864 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 C 1.360796 2.133912 0.000000 9 H 2.150987 3.100300 1.085574 0.000000 10 H 2.139079 2.488168 1.081345 1.811398 0.000000 11 C 2.748320 3.462055 2.190258 2.337326 2.621247 12 H 3.365581 4.117580 2.387214 2.229684 2.567730 13 H 2.735558 3.115497 2.392389 2.946359 2.538210 14 C 3.081845 3.910574 2.941877 2.875669 3.691287 15 H 3.325740 3.973544 3.580290 3.720620 4.343460 16 H 3.861825 4.801462 3.579687 3.185581 4.365007 11 12 13 14 15 11 C 0.000000 12 H 1.082916 0.000000 13 H 1.083498 1.818301 0.000000 14 C 1.357079 2.137778 2.135630 0.000000 15 H 2.135631 3.090977 2.495763 1.083501 0.000000 16 H 2.137768 2.503437 3.091001 1.082920 1.818306 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3606631 3.7812768 2.4149726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7313129795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000350 0.000000 -0.000119 Rot= 1.000000 0.000001 0.000046 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.109542548028 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.65D-03 Max=3.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.37D-05 Max=6.75D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.39D-05 Max=1.28D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=2.21D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.19D-07 Max=4.01D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.57D-08 Max=9.85D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.73D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.16D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015320337 -0.005905679 0.005794319 2 1 0.000632530 0.000051603 -0.000720900 3 1 -0.000833253 -0.000403805 0.000505839 4 6 0.000035020 -0.003471910 0.000853775 5 1 0.000276202 0.000219041 -0.000430291 6 6 0.000035585 0.003469082 0.000850784 7 1 0.000278738 -0.000218894 -0.000431698 8 6 -0.015328652 0.005873982 0.005794997 9 1 0.000630860 -0.000049685 -0.000717268 10 1 -0.000832984 0.000401827 0.000504560 11 6 0.016027947 -0.003360366 -0.006365725 12 1 -0.000433301 0.000088442 0.000080932 13 1 -0.000377995 0.000085026 0.000284816 14 6 0.016022829 0.003395124 -0.006368092 15 1 -0.000379510 -0.000085197 0.000284617 16 1 -0.000433679 -0.000088592 0.000079334 ------------------------------------------------------------------- Cartesian Forces: Max 0.016027947 RMS 0.005112955 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017218 at pt 45 Maximum DWI gradient std dev = 0.020751750 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 0.52230 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403020 -1.428062 0.530415 2 1 0 -0.005153 -1.033791 1.460023 3 1 0 -0.263744 -2.494484 0.421252 4 6 0 -1.230668 -0.720971 -0.276257 5 1 0 -1.806473 -1.216698 -1.058289 6 6 0 -1.232170 0.718678 -0.276105 7 1 0 -1.809169 1.213384 -1.057902 8 6 0 -0.405804 1.427296 0.530540 9 1 0 -0.006898 1.033653 1.459966 10 1 0 -0.268697 2.494013 0.421547 11 6 0 1.533600 0.676147 -0.270375 12 1 0 1.988701 1.255694 0.522932 13 1 0 1.297258 1.250584 -1.157943 14 6 0 1.535048 -0.673278 -0.269972 15 1 0 1.300128 -1.248749 -1.157251 16 1 0 1.991300 -1.251357 0.523745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085319 0.000000 3 H 1.081004 1.810949 0.000000 4 C 1.354881 2.148119 2.137010 0.000000 5 H 2.130337 3.101629 2.490340 1.090353 0.000000 6 C 2.438537 2.755151 3.427619 1.439650 2.165021 7 H 3.387809 3.826776 4.280715 2.165031 2.430083 8 C 2.855360 2.661092 3.925874 2.438518 3.387765 9 H 2.661018 2.067444 3.686820 2.755139 3.826768 10 H 3.925885 3.686908 4.988500 3.427600 4.280659 11 C 2.969758 2.878529 3.709676 3.097282 3.919153 12 H 3.594848 3.177315 4.375806 3.861378 4.797533 13 H 3.593973 3.710578 4.353862 3.324877 3.966176 14 C 2.228548 2.344156 2.651459 2.766135 3.475990 15 H 2.404388 2.932590 2.547395 2.731232 3.108342 16 H 2.400841 2.215801 2.577032 3.361903 4.114257 6 7 8 9 10 6 C 0.000000 7 H 1.090353 0.000000 8 C 1.354878 2.130338 0.000000 9 H 2.148125 3.101636 1.085318 0.000000 10 H 2.137010 2.490348 1.081001 1.810941 0.000000 11 C 2.766103 3.476051 2.228672 2.344147 2.651730 12 H 3.361674 4.113957 2.400658 2.215795 2.576735 13 H 2.731038 3.108260 2.404709 2.932802 2.548160 14 C 3.097592 3.919708 2.969871 2.878175 3.709909 15 H 3.325616 3.967329 3.594449 3.710458 4.354548 16 H 3.861548 4.797929 3.594626 3.176566 4.375595 11 12 13 14 15 11 C 0.000000 12 H 1.082740 0.000000 13 H 1.083334 1.817542 0.000000 14 C 1.349426 2.134345 2.132201 0.000000 15 H 2.132202 3.093442 2.499335 1.083337 0.000000 16 H 2.134335 2.507052 3.093457 1.082741 1.817546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3352843 3.7316333 2.3907848 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4975836149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000377 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.106579014481 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.42D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.14D-04 Max=4.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.04D-05 Max=5.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.24D-06 Max=1.99D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.27D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 38 RMS=5.64D-08 Max=5.89D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=9.73D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.60D-09 Max=6.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017283771 -0.007020920 0.006928933 2 1 0.000504350 -0.000055764 -0.000663645 3 1 -0.001225892 -0.000540320 0.000697749 4 6 -0.000419826 -0.003233411 0.000646128 5 1 0.000229250 0.000234595 -0.000447972 6 6 -0.000419743 0.003230096 0.000642800 7 1 0.000231216 -0.000234358 -0.000449218 8 6 -0.017292110 0.006985027 0.006931297 9 1 0.000502434 0.000057792 -0.000662570 10 1 -0.001226338 0.000537687 0.000697088 11 6 0.018584284 -0.002824520 -0.007356103 12 1 -0.000204608 0.000098856 -0.000002196 13 1 -0.000177568 0.000094522 0.000199355 14 6 0.018581121 0.002864339 -0.007358415 15 1 -0.000179023 -0.000094319 0.000199617 16 1 -0.000203775 -0.000099301 -0.000002847 ------------------------------------------------------------------- Cartesian Forces: Max 0.018584284 RMS 0.005837852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010745 at pt 45 Maximum DWI gradient std dev = 0.011151647 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26117 NET REACTION COORDINATE UP TO THIS POINT = 0.78347 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419714 -1.434822 0.537016 2 1 0 -0.000021 -1.034669 1.454108 3 1 0 -0.279240 -2.500951 0.429739 4 6 0 -1.231134 -0.723966 -0.275640 5 1 0 -1.804371 -1.214207 -1.063293 6 6 0 -1.232636 0.721671 -0.275490 7 1 0 -1.807048 1.210895 -1.062920 8 6 0 -0.422506 1.434021 0.537143 9 1 0 -0.001785 1.034551 1.454060 10 1 0 -0.284201 2.500448 0.430028 11 6 0 1.551596 0.673431 -0.277479 12 1 0 1.988037 1.257224 0.522896 13 1 0 1.296308 1.252084 -1.156797 14 6 0 1.553040 -0.670523 -0.277078 15 1 0 1.299163 -1.250246 -1.156103 16 1 0 1.990648 -1.252887 0.523702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085045 0.000000 3 H 1.080682 1.810326 0.000000 4 C 1.350603 2.145741 2.135729 0.000000 5 H 2.127660 3.102455 2.492164 1.090566 0.000000 6 C 2.443659 2.756008 3.433891 1.445638 2.166827 7 H 3.388850 3.826661 4.282526 2.166835 2.425103 8 C 2.868844 2.667161 3.939044 2.443645 3.388813 9 H 2.667103 2.069220 3.691340 2.756001 3.826656 10 H 3.939055 3.691415 5.001401 3.433875 4.282474 11 C 2.999032 2.885050 3.732134 3.113890 3.929783 12 H 3.611727 3.173689 4.390114 3.863397 4.796491 13 H 3.610151 3.704934 4.368606 3.327037 3.963022 14 C 2.266861 2.354062 2.684643 2.784688 3.490836 15 H 2.419763 2.923620 2.563301 2.730309 3.105131 16 H 2.417255 2.208175 2.592082 3.361337 4.113663 6 7 8 9 10 6 C 0.000000 7 H 1.090566 0.000000 8 C 1.350601 2.127661 0.000000 9 H 2.145747 3.102460 1.085044 0.000000 10 H 2.135727 2.492168 1.080680 1.810319 0.000000 11 C 2.784650 3.490883 2.266977 2.354066 2.684903 12 H 3.361097 4.113347 2.417060 2.208176 2.591775 13 H 2.730127 3.105048 2.420094 2.923857 2.564066 14 C 3.114193 3.930327 2.999141 2.884718 3.732360 15 H 3.327753 3.964145 3.610612 3.704823 4.369274 16 H 3.863566 4.796882 3.611505 3.172968 4.389901 11 12 13 14 15 11 C 0.000000 12 H 1.082541 0.000000 13 H 1.083148 1.816559 0.000000 14 C 1.343956 2.131992 2.129844 0.000000 15 H 2.129845 3.095318 2.502332 1.083151 0.000000 16 H 2.131985 2.510112 3.095329 1.082542 1.816563 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3079279 3.6791244 2.3651301 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.2272638277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000402 0.000000 -0.000059 Rot= 1.000000 0.000000 0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.103396518897 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0049 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.09D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.62D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.72D-04 Max=3.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.19D-05 Max=4.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.21D-06 Max=9.90D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.92D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.40D-07 Max=2.25D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=4.43D-08 Max=2.73D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.41D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017513688 -0.007305066 0.007298283 2 1 0.000293707 -0.000180729 -0.000528229 3 1 -0.001537998 -0.000617283 0.000828109 4 6 -0.000807727 -0.002655821 0.000423890 5 1 0.000154721 0.000227811 -0.000407737 6 6 -0.000807039 0.002652481 0.000420700 7 1 0.000156398 -0.000227666 -0.000408771 8 6 -0.017522742 0.007268814 0.007300006 9 1 0.000292190 0.000181995 -0.000527488 10 1 -0.001538781 0.000614070 0.000827818 11 6 0.019259714 -0.002067932 -0.007594870 12 1 0.000077729 0.000093596 -0.000105347 13 1 0.000078745 0.000087565 0.000087784 14 6 0.019258464 0.002108537 -0.007596313 15 1 0.000077427 -0.000086996 0.000088162 16 1 0.000078881 -0.000093374 -0.000105998 ------------------------------------------------------------------- Cartesian Forces: Max 0.019259714 RMS 0.005979916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006165 at pt 34 Maximum DWI gradient std dev = 0.007655135 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 1.04467 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.436132 -1.441618 0.543780 2 1 0 0.002598 -1.036983 1.449593 3 1 0 -0.297738 -2.508018 0.439383 4 6 0 -1.231951 -0.726327 -0.275242 5 1 0 -1.803096 -1.211813 -1.067670 6 6 0 -1.233452 0.724029 -0.275096 7 1 0 -1.805755 1.208503 -1.067307 8 6 0 -0.438933 1.440783 0.543908 9 1 0 0.000818 1.036877 1.449551 10 1 0 -0.302709 2.507476 0.439670 11 6 0 1.569705 0.671504 -0.284599 12 1 0 1.990367 1.258521 0.521574 13 1 0 1.298229 1.253336 -1.156713 14 6 0 1.571149 -0.668558 -0.284199 15 1 0 1.301070 -1.251492 -1.156015 16 1 0 1.992991 -1.254179 0.522373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084764 0.000000 3 H 1.080399 1.809606 0.000000 4 C 1.347503 2.143753 2.134916 0.000000 5 H 2.125599 3.102855 2.493483 1.090800 0.000000 6 C 2.448735 2.757451 3.439792 1.450357 2.167984 7 H 3.390370 3.827157 4.284479 2.167991 2.420317 8 C 2.882402 2.674796 3.952707 2.448724 3.390338 9 H 2.674749 2.073860 3.698088 2.757448 3.827154 10 H 3.952719 3.698155 5.015497 3.439779 4.284431 11 C 3.029006 2.895199 3.757773 3.131022 3.941557 12 H 3.630308 3.175182 4.407834 3.867541 4.797771 13 H 3.628010 3.703654 4.386618 3.331346 3.962714 14 C 2.304852 2.366881 2.720280 2.803709 3.506349 15 H 2.437892 2.919116 2.584635 2.732719 3.105677 16 H 2.436438 2.206486 2.612747 3.363788 4.115861 6 7 8 9 10 6 C 0.000000 7 H 1.090800 0.000000 8 C 1.347503 2.125599 0.000000 9 H 2.143758 3.102859 1.084762 0.000000 10 H 2.134914 2.493484 1.080397 1.809600 0.000000 11 C 2.803665 3.506385 2.304960 2.366892 2.720532 12 H 3.363536 4.115530 2.436230 2.206484 2.612430 13 H 2.732549 3.105595 2.438233 2.919373 2.585403 14 C 3.131321 3.942093 3.029110 2.894881 3.757995 15 H 3.332042 3.963812 3.628456 3.703546 4.387272 16 H 3.867712 4.798162 3.630088 3.174484 4.407621 11 12 13 14 15 11 C 0.000000 12 H 1.082340 0.000000 13 H 1.082964 1.815414 0.000000 14 C 1.340064 2.130411 2.128249 0.000000 15 H 2.128249 3.096708 2.504830 1.082966 0.000000 16 H 2.130406 2.512702 3.096716 1.082340 1.815419 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2797737 3.6248319 2.3386006 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9302949263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000421 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100216455015 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.41D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.39D-04 Max=3.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.53D-05 Max=3.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.84D-06 Max=8.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.65D-06 Max=1.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.73D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=3.64D-08 Max=2.41D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.85D-09 Max=3.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016861566 -0.007059844 0.007168293 2 1 0.000087891 -0.000289033 -0.000377775 3 1 -0.001750196 -0.000640795 0.000895760 4 6 -0.001064087 -0.002059202 0.000277224 5 1 0.000082119 0.000211528 -0.000345508 6 6 -0.001062864 0.002055886 0.000274202 7 1 0.000083569 -0.000211495 -0.000346388 8 6 -0.016870558 0.007025021 0.007169625 9 1 0.000086545 0.000289676 -0.000377265 10 1 -0.001751117 0.000637168 0.000895689 11 6 0.018868984 -0.001427607 -0.007404870 12 1 0.000330918 0.000082260 -0.000196673 13 1 0.000310205 0.000074753 -0.000014869 14 6 0.018868934 0.001467022 -0.007405779 15 1 0.000309097 -0.000073835 -0.000014447 16 1 0.000332125 -0.000081503 -0.000197220 ------------------------------------------------------------------- Cartesian Forces: Max 0.018868984 RMS 0.005805184 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0001485972 Current lowest Hessian eigenvalue = 0.0000209400 Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003506 at pt 34 Maximum DWI gradient std dev = 0.005490372 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 1.30590 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452287 -1.448296 0.550570 2 1 0 0.003029 -1.040564 1.446407 3 1 0 -0.318875 -2.515452 0.449897 4 6 0 -1.233026 -0.728188 -0.274963 5 1 0 -1.802537 -1.209513 -1.071442 6 6 0 -1.234526 0.725887 -0.274820 7 1 0 -1.805180 1.206202 -1.071089 8 6 0 -0.455097 1.447428 0.550700 9 1 0 0.001234 1.040464 1.446368 10 1 0 -0.323856 2.514866 0.450185 11 6 0 1.587837 0.670126 -0.291688 12 1 0 1.995368 1.259628 0.519140 13 1 0 1.302680 1.254381 -1.157578 14 6 0 1.589281 -0.667142 -0.291289 15 1 0 1.305510 -1.252526 -1.156875 16 1 0 1.998007 -1.255274 0.519932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084473 0.000000 3 H 1.080164 1.808852 0.000000 4 C 1.345219 2.142085 2.134340 0.000000 5 H 2.123938 3.102930 2.494234 1.091052 0.000000 6 C 2.453617 2.759441 3.445273 1.454076 2.168644 7 H 3.392117 3.828233 4.286398 2.168650 2.415716 8 C 2.895726 2.683706 3.966501 2.453609 3.392090 9 H 2.683666 2.081029 3.706745 2.759441 3.828231 10 H 3.966513 3.706804 5.030320 3.445262 4.286355 11 C 3.059284 2.908445 3.785948 3.148465 3.954200 12 H 3.650323 3.181214 4.428515 3.873570 4.801113 13 H 3.647210 3.706292 4.407386 3.337573 3.964916 14 C 2.342419 2.382273 2.758018 2.823014 3.522390 15 H 2.458362 2.918641 2.610618 2.738040 3.109518 16 H 2.458076 2.210066 2.638350 3.368865 4.120521 6 7 8 9 10 6 C 0.000000 7 H 1.091052 0.000000 8 C 1.345219 2.123938 0.000000 9 H 2.142090 3.102933 1.084472 0.000000 10 H 2.134338 2.494233 1.080163 1.808847 0.000000 11 C 2.822964 3.522416 2.342519 2.382289 2.758263 12 H 3.368600 4.120176 2.457853 2.210058 2.638025 13 H 2.737879 3.109437 2.458711 2.918914 2.611387 14 C 3.148759 3.954728 3.059384 2.908138 3.786166 15 H 3.338251 3.965992 3.647643 3.706186 4.408028 16 H 3.873744 4.801504 3.650104 3.180534 4.428303 11 12 13 14 15 11 C 0.000000 12 H 1.082144 0.000000 13 H 1.082790 1.814174 0.000000 14 C 1.337269 2.129354 2.127169 0.000000 15 H 2.127168 3.097717 2.506908 1.082792 0.000000 16 H 2.129350 2.514904 3.097723 1.082144 1.814178 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2516884 3.5695796 2.3116336 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6152423819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000435 0.000000 0.000005 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.971562739841E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0046 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.99D-03 Max=2.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.12D-04 Max=2.93D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.00D-05 Max=3.63D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.88D-06 Max=6.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.45D-06 Max=1.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.32D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=4.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015785104 -0.006521287 0.006751821 2 1 -0.000077546 -0.000366996 -0.000242497 3 1 -0.001863271 -0.000622965 0.000909496 4 6 -0.001210253 -0.001551589 0.000206480 5 1 0.000022924 0.000192146 -0.000281185 6 6 -0.001208674 0.001548368 0.000203665 7 1 0.000024183 -0.000192208 -0.000281945 8 6 -0.015793604 0.006488767 0.006752875 9 1 -0.000078787 0.000367160 -0.000242134 10 1 -0.001864202 0.000619107 0.000909555 11 6 0.017907797 -0.000966485 -0.006984685 12 1 0.000524200 0.000069883 -0.000262785 13 1 0.000484770 0.000061202 -0.000095307 14 6 0.017908354 0.001003645 -0.006985244 15 1 0.000483872 -0.000060023 -0.000094884 16 1 0.000525342 -0.000068724 -0.000263228 ------------------------------------------------------------------- Cartesian Forces: Max 0.017908354 RMS 0.005466488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001975 at pt 34 Maximum DWI gradient std dev = 0.004117550 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.56715 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468205 -1.454762 0.557304 2 1 0 0.001638 -1.045206 1.444406 3 1 0 -0.342207 -2.523034 0.460998 4 6 0 -1.234303 -0.729659 -0.274733 5 1 0 -1.802573 -1.207293 -1.074673 6 6 0 -1.235801 0.727354 -0.274592 7 1 0 -1.805202 1.203981 -1.074329 8 6 0 -0.471023 1.453861 0.557435 9 1 0 -0.000172 1.045107 1.444370 10 1 0 -0.347200 2.522400 0.461287 11 6 0 1.605950 0.669122 -0.298722 12 1 0 2.002665 1.260579 0.515792 13 1 0 1.309255 1.255254 -1.159252 14 6 0 1.607394 -0.666100 -0.298323 15 1 0 1.312076 -1.253384 -1.158545 16 1 0 2.005318 -1.256208 0.516579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084176 0.000000 3 H 1.079979 1.808119 0.000000 4 C 1.343491 2.140691 2.133853 0.000000 5 H 2.122529 3.102774 2.494420 1.091316 0.000000 6 C 2.458228 2.761916 3.450308 1.457013 2.168921 7 H 3.393922 3.829822 4.288149 2.168926 2.411275 8 C 2.908625 2.693597 3.980149 2.458223 3.393898 9 H 2.693564 2.090314 3.716939 2.761918 3.829822 10 H 3.980161 3.716992 5.045436 3.450299 4.288111 11 C 3.089624 2.924249 3.816064 3.166102 3.967501 12 H 3.671512 3.191094 4.451646 3.881229 4.806226 13 H 3.667440 3.712279 4.430350 3.345436 3.969228 14 C 2.379536 2.399850 2.797448 2.842506 3.538854 15 H 2.480743 2.921633 2.640376 2.745807 3.116119 16 H 2.481813 2.218134 2.668110 3.376177 4.127289 6 7 8 9 10 6 C 0.000000 7 H 1.091315 0.000000 8 C 1.343491 2.122529 0.000000 9 H 2.140696 3.102777 1.084175 0.000000 10 H 2.133851 2.494417 1.079978 1.808114 0.000000 11 C 2.842450 3.538870 2.379629 2.399867 2.797687 12 H 3.375900 4.126929 2.481577 2.218117 2.667777 13 H 2.745654 3.116037 2.481099 2.921920 2.641146 14 C 3.166392 3.968022 3.089721 2.923949 3.816278 15 H 3.346098 3.970284 3.667860 3.712172 4.430981 16 H 3.881407 4.806618 3.671295 3.190429 4.451435 11 12 13 14 15 11 C 0.000000 12 H 1.081960 0.000000 13 H 1.082632 1.812903 0.000000 14 C 1.335223 2.128642 2.126426 0.000000 15 H 2.126426 3.098439 2.508639 1.082634 0.000000 16 H 2.128639 2.516789 3.098444 1.081959 1.812907 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2242500 3.5139411 2.2845242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2887601682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000443 0.000000 0.000029 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.942780064761E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 1.0045 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.91D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.91D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.58D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.18D-06 Max=5.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.31D-06 Max=1.00D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.44D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 29 RMS=2.96D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.73D-09 Max=4.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014524886 -0.005849241 0.006195482 2 1 -0.000196403 -0.000413046 -0.000133304 3 1 -0.001889503 -0.000576713 0.000882239 4 6 -0.001285896 -0.001150395 0.000186867 5 1 -0.000020503 0.000172511 -0.000223991 6 6 -0.001284164 0.001147309 0.000184283 7 1 -0.000019403 -0.000172643 -0.000224648 8 6 -0.014532665 0.005819393 0.006196338 9 1 -0.000197561 0.000412863 -0.000133032 10 1 -0.001890361 0.000572794 0.000882363 11 6 0.016666868 -0.000652350 -0.006452206 12 1 0.000654672 0.000058140 -0.000302623 13 1 0.000598584 0.000048776 -0.000151334 14 6 0.016667659 0.000686763 -0.006452533 15 1 0.000597863 -0.000047442 -0.000150940 16 1 0.000655699 -0.000056719 -0.000302961 ------------------------------------------------------------------- Cartesian Forces: Max 0.016667659 RMS 0.005050968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001074 at pt 34 Maximum DWI gradient std dev = 0.003251681 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 1.82843 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483914 -1.460961 0.563936 2 1 0 -0.001251 -1.050695 1.443426 3 1 0 -0.367274 -2.530578 0.472433 4 6 0 -1.235760 -0.730823 -0.274504 5 1 0 -1.803093 -1.205142 -1.077448 6 6 0 -1.237256 0.728516 -0.274367 7 1 0 -1.805708 1.201828 -1.077113 8 6 0 -0.486741 1.460028 0.564068 9 1 0 -0.003075 1.050592 1.443394 10 1 0 -0.372278 2.529893 0.472723 11 6 0 1.624037 0.668375 -0.305688 12 1 0 2.011907 1.261398 0.511715 13 1 0 1.317566 1.255985 -1.161596 14 6 0 1.625482 -0.665316 -0.305289 15 1 0 1.320378 -1.254097 -1.160884 16 1 0 2.014573 -1.257007 0.512498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083875 0.000000 3 H 1.079841 1.807444 0.000000 4 C 1.342146 2.139537 2.133377 0.000000 5 H 2.121278 3.102466 2.494090 1.091587 0.000000 6 C 2.462536 2.764799 3.454890 1.459340 2.168903 7 H 3.395677 3.831846 4.289643 2.168908 2.406971 8 C 2.920991 2.704201 3.993445 2.462532 3.395657 9 H 2.704173 2.101288 3.728295 2.764801 3.831846 10 H 3.993457 3.728342 5.060473 3.454883 4.289609 11 C 3.119900 2.942135 3.847608 3.183892 3.981318 12 H 3.693656 3.204164 4.476732 3.890299 4.812846 13 H 3.688440 3.721047 4.454974 3.354670 3.975266 14 C 2.416228 2.419252 2.838155 2.862157 3.555666 15 H 2.504649 2.927543 2.673068 2.755599 3.124968 16 H 2.507326 2.229963 2.701255 3.385396 4.135842 6 7 8 9 10 6 C 0.000000 7 H 1.091587 0.000000 8 C 1.342146 2.121277 0.000000 9 H 2.139541 3.102468 1.083874 0.000000 10 H 2.133375 2.494087 1.079841 1.807441 0.000000 11 C 2.862097 3.555674 2.416314 2.419270 2.838388 12 H 3.385107 4.135470 2.507077 2.229937 2.700914 13 H 2.755452 3.124886 2.505010 2.927841 2.673839 14 C 3.184178 3.981834 3.119993 2.941841 3.847818 15 H 3.355318 3.976304 3.688850 3.720938 4.455595 16 H 3.890481 4.813239 3.693441 3.203511 4.476521 11 12 13 14 15 11 C 0.000000 12 H 1.081789 0.000000 13 H 1.082492 1.811659 0.000000 14 C 1.333691 2.128156 2.125904 0.000000 15 H 2.125904 3.098954 2.510083 1.082494 0.000000 16 H 2.128154 2.518406 3.098957 1.081788 1.811663 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1978101 3.4582779 2.2574522 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9555949662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000444 0.000000 0.000046 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916128448155E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.84D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.24D-05 Max=3.16D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.67D-06 Max=5.40D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.21D-06 Max=8.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.83D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 28 RMS=2.69D-08 Max=2.54D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.19D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013208835 -0.005139492 0.005587968 2 1 -0.000275056 -0.000431050 -0.000050669 3 1 -0.001845740 -0.000513391 0.000826838 4 6 -0.001322596 -0.000844460 0.000195822 5 1 -0.000049654 0.000153683 -0.000176935 6 6 -0.001320858 0.000841500 0.000193495 7 1 -0.000048699 -0.000153859 -0.000177503 8 6 -0.013215776 0.005112400 0.005588687 9 1 -0.000276139 0.000430635 -0.000050458 10 1 -0.001846483 0.000509576 0.000826986 11 6 0.015312863 -0.000441380 -0.005875852 12 1 0.000731261 0.000047442 -0.000320482 13 1 0.000660226 0.000038039 -0.000185756 14 6 0.015313684 0.000472865 -0.005876006 15 1 0.000659649 -0.000036636 -0.000185398 16 1 0.000732153 -0.000045871 -0.000320738 ------------------------------------------------------------------- Cartesian Forces: Max 0.015313684 RMS 0.004607893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000530 at pt 34 Maximum DWI gradient std dev = 0.002726828 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 2.08971 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499447 -1.466865 0.570449 2 1 0 -0.005384 -1.056826 1.443319 3 1 0 -0.393620 -2.537930 0.483987 4 6 0 -1.237397 -0.731749 -0.274246 5 1 0 -1.803997 -1.203050 -1.079855 6 6 0 -1.238891 0.729437 -0.274111 7 1 0 -1.806599 1.199733 -1.079528 8 6 0 -0.502281 1.465900 0.570581 9 1 0 -0.007223 1.056716 1.443289 10 1 0 -0.398635 2.537190 0.484280 11 6 0 1.642114 0.667807 -0.312583 12 1 0 2.022800 1.262102 0.507066 13 1 0 1.327280 1.256596 -1.164482 14 6 0 1.643559 -0.664712 -0.312185 15 1 0 1.330084 -1.254689 -1.163765 16 1 0 2.025478 -1.257687 0.507845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083574 0.000000 3 H 1.079747 1.806852 0.000000 4 C 1.341073 2.138589 2.132878 0.000000 5 H 2.120130 3.102064 2.493325 1.091864 0.000000 6 C 2.466537 2.768003 3.459029 1.461186 2.168657 7 H 3.397325 3.834213 4.290829 2.168661 2.402784 8 C 2.932767 2.715276 4.006240 2.466533 3.397307 9 H 2.715253 2.113543 3.740460 2.768006 3.834214 10 H 4.006251 3.740501 5.075122 3.459023 4.290799 11 C 3.150056 2.961722 3.880140 3.201844 3.995559 12 H 3.716586 3.219864 4.503316 3.900612 4.820754 13 H 3.710008 3.732096 4.480778 3.365056 3.982702 14 C 2.452543 2.440197 2.879745 2.881985 3.572781 15 H 2.529762 2.935900 2.707942 2.767068 3.135628 16 H 2.534348 2.244962 2.737083 3.396267 4.145920 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.341073 2.120130 0.000000 9 H 2.138593 3.102065 1.083574 0.000000 10 H 2.132876 2.493321 1.079747 1.806849 0.000000 11 C 2.881921 3.572782 2.452624 2.440215 2.879972 12 H 3.395968 4.145536 2.534089 2.244926 2.736735 13 H 2.766928 3.135546 2.530128 2.936208 2.708711 14 C 3.202127 3.996068 3.150145 2.961433 3.880346 15 H 3.365690 3.983724 3.710407 3.731985 4.481391 16 H 3.900797 4.821149 3.716373 3.219222 4.503106 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.082370 1.810483 0.000000 14 C 1.332520 2.127817 2.125528 0.000000 15 H 2.125527 3.099317 2.511287 1.082372 0.000000 16 H 2.127815 2.519790 3.099319 1.081633 1.810487 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1725723 3.4027979 2.2305171 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6189746740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000439 0.000000 0.000056 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.891739903183E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0042 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.61D-04 Max=2.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.96D-05 Max=2.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.27D-06 Max=4.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.14D-06 Max=8.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.74D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.40D-08 Max=2.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.66D-09 Max=3.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011905217 -0.004444317 0.004978749 2 1 -0.000323322 -0.000426596 0.000009418 3 1 -0.001749366 -0.000442060 0.000754135 4 6 -0.001340504 -0.000616020 0.000218032 5 1 -0.000067299 0.000135937 -0.000139942 6 6 -0.001338853 0.000613169 0.000215981 7 1 -0.000066476 -0.000136134 -0.000140430 8 6 -0.011911292 0.004419942 0.004979358 9 1 -0.000324326 0.000426033 0.000009589 10 1 -0.001749974 0.000438444 0.000754283 11 6 0.013939957 -0.000299229 -0.005294696 12 1 0.000766056 0.000037891 -0.000321956 13 1 0.000681775 0.000029079 -0.000202992 14 6 0.013940714 0.000327787 -0.005294714 15 1 0.000681313 -0.000027671 -0.000202672 16 1 0.000766813 -0.000036256 -0.000322146 ------------------------------------------------------------------- Cartesian Forces: Max 0.013940714 RMS 0.004164726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000195 at pt 34 Maximum DWI gradient std dev = 0.002442204 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.35101 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514828 -1.472457 0.576833 2 1 0 -0.010590 -1.063408 1.443964 3 1 0 -0.420815 -2.544965 0.495487 4 6 0 -1.239231 -0.732485 -0.273938 5 1 0 -1.805204 -1.201013 -1.081977 6 6 0 -1.240723 0.730169 -0.273806 7 1 0 -1.807794 1.197693 -1.081657 8 6 0 -0.517670 1.471460 0.576967 9 1 0 -0.012445 1.063289 1.443936 10 1 0 -0.425840 2.544170 0.495782 11 6 0 1.660209 0.667369 -0.319410 12 1 0 2.035118 1.262701 0.501964 13 1 0 1.338129 1.257109 -1.167802 14 6 0 1.661655 -0.664237 -0.319011 15 1 0 1.340926 -1.255179 -1.167080 16 1 0 2.037807 -1.258260 0.502740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083279 0.000000 3 H 1.079690 1.806351 0.000000 4 C 1.340198 2.137816 2.132347 0.000000 5 H 2.119058 3.101605 2.492215 1.092141 0.000000 6 C 2.470237 2.771440 3.462740 1.462655 2.168236 7 H 3.398831 3.836832 4.291688 2.168239 2.398707 8 C 2.943918 2.726604 4.018419 2.470235 3.398816 9 H 2.726585 2.126698 3.753108 2.771443 3.836833 10 H 4.018430 3.753145 5.089137 3.462735 4.291662 11 C 3.180078 2.982725 3.913286 3.220001 4.010168 12 H 3.740176 3.237757 4.531001 3.912052 4.829786 13 H 3.731987 3.745018 4.507347 3.376426 3.991274 14 C 2.488541 2.462483 2.921854 2.902038 3.590175 15 H 2.555830 2.946341 2.744341 2.779949 3.147747 16 H 2.562677 2.262697 2.774975 3.408613 4.157324 6 7 8 9 10 6 C 0.000000 7 H 1.092141 0.000000 8 C 1.340198 2.119057 0.000000 9 H 2.137819 3.101607 1.083278 0.000000 10 H 2.132345 2.492211 1.079689 1.806349 0.000000 11 C 2.901970 3.590169 2.488616 2.462501 2.922074 12 H 3.408305 4.156929 2.562408 2.262651 2.774619 13 H 2.779814 3.147663 2.556199 2.946657 2.745109 14 C 3.220281 4.010672 3.180163 2.982438 3.913489 15 H 3.377048 3.992282 3.732377 3.744905 4.507951 16 H 3.912241 4.830183 3.739966 3.237124 4.530791 11 12 13 14 15 11 C 0.000000 12 H 1.081495 0.000000 13 H 1.082265 1.809404 0.000000 14 C 1.331607 2.127572 2.125249 0.000000 15 H 2.125248 3.099569 2.512289 1.082266 0.000000 16 H 2.127571 2.520962 3.099570 1.081494 1.809407 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1486534 3.3476057 2.2037678 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2810266086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000425 0.000000 0.000060 Rot= 1.000000 0.000000 0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.869636206408E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.73D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.50D-04 Max=1.92D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.74D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.03D-06 Max=4.43D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.10D-06 Max=7.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.04D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=2.28D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.10D-09 Max=3.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010650139 -0.003789474 0.004393837 2 1 -0.000350253 -0.000405317 0.000052020 3 1 -0.001616251 -0.000369428 0.000672475 4 6 -0.001350949 -0.000447847 0.000244088 5 1 -0.000076264 0.000119243 -0.000111646 6 6 -0.001349447 0.000445074 0.000242317 7 1 -0.000075558 -0.000119445 -0.000112061 8 6 -0.010655353 0.003767702 0.004394359 9 1 -0.000351171 0.000404665 0.000052165 10 1 -0.001616722 0.000366088 0.000672609 11 6 0.012600619 -0.000202536 -0.004730634 12 1 0.000770299 0.000029551 -0.000312186 13 1 0.000674679 0.000021802 -0.000207381 14 6 0.012601273 0.000228269 -0.004730544 15 1 0.000674310 -0.000020435 -0.000207097 16 1 0.000770927 -0.000027914 -0.000312321 ------------------------------------------------------------------- Cartesian Forces: Max 0.012601273 RMS 0.003736479 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 14 Maximum DWI gradient std dev = 0.002326826 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 2.61231 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530078 -1.477722 0.583090 2 1 0 -0.016771 -1.070264 1.445276 3 1 0 -0.448452 -2.551587 0.506787 4 6 0 -1.241293 -0.733071 -0.273564 5 1 0 -1.806649 -1.199033 -1.083889 6 6 0 -1.242783 0.730752 -0.273434 7 1 0 -1.809227 1.195709 -1.083576 8 6 0 -0.532928 1.476695 0.583224 9 1 0 -0.018642 1.070133 1.445250 10 1 0 -0.453485 2.550735 0.507085 11 6 0 1.678356 0.667026 -0.326171 12 1 0 2.048694 1.263204 0.496500 13 1 0 1.349908 1.257537 -1.171464 14 6 0 1.679803 -0.663856 -0.325773 15 1 0 1.352699 -1.255584 -1.170738 16 1 0 2.051393 -1.258734 0.497274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082992 0.000000 3 H 1.079663 1.805943 0.000000 4 C 1.339473 2.137186 2.131794 0.000000 5 H 2.118046 3.101116 2.490853 1.092416 0.000000 6 C 2.473649 2.775018 3.466044 1.463824 2.167683 7 H 3.400181 3.839612 4.292225 2.167686 2.394744 8 C 2.954418 2.737982 4.029893 2.473648 3.400169 9 H 2.737966 2.140398 3.765941 2.775022 3.839613 10 H 4.029902 3.765973 5.102325 3.466040 4.292203 11 C 3.209966 3.004939 3.946721 3.238424 4.025118 12 H 3.764339 3.257514 4.559439 3.924555 4.839825 13 H 3.754258 3.759494 4.534320 3.388667 4.000782 14 C 2.524279 2.485990 2.964145 2.922382 3.607839 15 H 2.582655 2.958601 2.781701 2.794053 3.161047 16 H 2.592165 2.282879 2.814390 3.422323 4.169908 6 7 8 9 10 6 C 0.000000 7 H 1.092416 0.000000 8 C 1.339473 2.118045 0.000000 9 H 2.137189 3.101117 1.082992 0.000000 10 H 2.131792 2.490849 1.079662 1.805942 0.000000 11 C 2.922310 3.607826 2.524350 2.486007 2.964359 12 H 3.422006 4.169503 2.591886 2.282823 2.814027 13 H 2.793923 3.160962 2.583027 2.958926 2.782465 14 C 3.238700 4.025616 3.210048 3.004656 3.946918 15 H 3.389278 4.001776 3.754639 3.759379 4.534915 16 H 3.924747 4.840224 3.764130 3.256889 4.559228 11 12 13 14 15 11 C 0.000000 12 H 1.081373 0.000000 13 H 1.082175 1.808435 0.000000 14 C 1.330883 2.127387 2.125036 0.000000 15 H 2.125035 3.099740 2.513123 1.082176 0.000000 16 H 2.127385 2.521940 3.099740 1.081372 1.808438 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1261259 3.2927410 2.1772233 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.9431321692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000403 0.000000 0.000059 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.849769280754E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.69D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.56D-05 Max=2.66D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=4.00D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.07D-06 Max=7.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.63D-07 Max=9.88D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.22D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.83D-09 Max=2.88D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009462283 -0.003185869 0.003846094 2 1 -0.000362676 -0.000372149 0.000081702 3 1 -0.001460047 -0.000300158 0.000587931 4 6 -0.001359199 -0.000325362 0.000268458 5 1 -0.000079102 0.000103482 -0.000090379 6 6 -0.001357874 0.000322638 0.000266960 7 1 -0.000078503 -0.000103676 -0.000090729 8 6 -0.009466668 0.003166548 0.003846544 9 1 -0.000363500 0.000371449 0.000081830 10 1 -0.001460390 0.000297145 0.000588041 11 6 0.011323487 -0.000136123 -0.004195540 12 1 0.000753034 0.000022459 -0.000295227 13 1 0.000648215 0.000016041 -0.000202626 14 6 0.011324037 0.000159185 -0.004195363 15 1 0.000647922 -0.000014745 -0.000202379 16 1 0.000753546 -0.000020863 -0.000295317 ------------------------------------------------------------------- Cartesian Forces: Max 0.011324037 RMS 0.003331153 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000151 at pt 15 Maximum DWI gradient std dev = 0.002320755 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 2.87362 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545210 -1.482645 0.589218 2 1 0 -0.023885 -1.077222 1.447200 3 1 0 -0.476149 -2.557721 0.517766 4 6 0 -1.243624 -0.733540 -0.273115 5 1 0 -1.808280 -1.197118 -1.085655 6 6 0 -1.245112 0.731216 -0.272987 7 1 0 -1.810847 1.193791 -1.085348 8 6 0 -0.548067 1.481586 0.589353 9 1 0 -0.025771 1.077078 1.447177 10 1 0 -0.481190 2.556811 0.518066 11 6 0 1.696593 0.666754 -0.332870 12 1 0 2.063409 1.263619 0.490740 13 1 0 1.362461 1.257897 -1.175391 14 6 0 1.698040 -0.663547 -0.332471 15 1 0 1.365247 -1.255919 -1.174661 16 1 0 2.066118 -1.259117 0.491513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082720 0.000000 3 H 1.079659 1.805621 0.000000 4 C 1.338865 2.136672 2.131231 0.000000 5 H 2.117090 3.100612 2.489331 1.092686 0.000000 6 C 2.476780 2.778649 3.468962 1.464756 2.167039 7 H 3.401370 3.842465 4.292462 2.167041 2.390910 8 C 2.964233 2.749213 4.040582 2.476779 3.401360 9 H 2.749199 2.154301 3.778678 2.778652 3.842466 10 H 4.040590 3.778706 5.114534 3.468960 4.292444 11 C 3.239729 3.028225 3.980154 3.257187 4.040400 12 H 3.789005 3.278894 4.588325 3.938094 4.850796 13 H 3.776722 3.775278 4.561382 3.401706 4.011078 14 C 2.559806 2.510654 3.006310 2.943096 3.625778 15 H 2.610080 2.972503 2.819527 2.809248 3.175319 16 H 2.622698 2.305328 2.854853 3.437336 4.183570 6 7 8 9 10 6 C 0.000000 7 H 1.092686 0.000000 8 C 1.338865 2.117089 0.000000 9 H 2.136675 3.100613 1.082719 0.000000 10 H 2.131230 2.489327 1.079658 1.805620 0.000000 11 C 2.943020 3.625759 2.559872 2.510671 3.006517 12 H 3.437011 4.183156 2.622411 2.305264 2.854484 13 H 2.809122 3.175233 2.610455 2.972835 2.820288 14 C 3.257460 4.040893 3.239807 3.027944 3.980347 15 H 3.402307 4.012060 3.777095 3.775160 4.561969 16 H 3.938290 4.851196 3.788797 3.278277 4.588113 11 12 13 14 15 11 C 0.000000 12 H 1.081266 0.000000 13 H 1.082098 1.807583 0.000000 14 C 1.330302 2.127238 2.124870 0.000000 15 H 2.124870 3.099848 2.513817 1.082099 0.000000 16 H 2.127236 2.522737 3.099848 1.081265 1.807585 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1050450 3.2382058 2.1508878 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6062010289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000373 0.000000 0.000054 Rot= 1.000000 0.000000 0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.832045887294E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.66D-03 Max=1.54D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.80D-06 Max=3.61D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.05D-06 Max=6.79D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.58D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.17D-08 Max=1.22D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.61D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008350958 -0.002637037 0.003341417 2 1 -0.000365135 -0.000331184 0.000101903 3 1 -0.001292046 -0.000237245 0.000504833 4 6 -0.001366846 -0.000236693 0.000287802 5 1 -0.000077834 0.000088556 -0.000074466 6 6 -0.001365703 0.000233994 0.000286559 7 1 -0.000077331 -0.000088737 -0.000074757 8 6 -0.008354559 0.002620000 0.003341805 9 1 -0.000365859 0.000330463 0.000102018 10 1 -0.001292277 0.000234583 0.000504918 11 6 0.010123508 -0.000090182 -0.003695540 12 1 0.000721074 0.000016609 -0.000274027 13 1 0.000609376 0.000011585 -0.000191651 14 6 0.010123961 0.000110752 -0.003695296 15 1 0.000609145 -0.000010378 -0.000191436 16 1 0.000721484 -0.000015085 -0.000274082 ------------------------------------------------------------------- Cartesian Forces: Max 0.010123961 RMS 0.002952836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000220 at pt 67 Maximum DWI gradient std dev = 0.002372639 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 3.13493 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560228 -1.487203 0.595219 2 1 0 -0.031924 -1.084116 1.449703 3 1 0 -0.503548 -2.563308 0.528323 4 6 0 -1.246275 -0.733914 -0.272582 5 1 0 -1.810061 -1.195284 -1.087331 6 6 0 -1.247760 0.731585 -0.272457 7 1 0 -1.812618 1.191952 -1.087030 8 6 0 -0.563090 1.486113 0.595355 9 1 0 -0.033825 1.083956 1.449682 10 1 0 -0.508595 2.562342 0.528625 11 6 0 1.714954 0.666537 -0.339508 12 1 0 2.079178 1.263952 0.484734 13 1 0 1.375669 1.258199 -1.179517 14 6 0 1.716402 -0.663293 -0.339109 15 1 0 1.378450 -1.256195 -1.178782 16 1 0 2.081895 -1.259417 0.485505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082464 0.000000 3 H 1.079671 1.805375 0.000000 4 C 1.338351 2.136248 2.130675 0.000000 5 H 2.116193 3.100108 2.487731 1.092946 0.000000 6 C 2.479633 2.782241 3.471516 1.465500 2.166339 7 H 3.402398 3.845306 4.292436 2.166341 2.387238 8 C 2.973317 2.760096 4.050414 2.479633 3.402390 9 H 2.760084 2.168073 3.791052 2.782244 3.845306 10 H 4.050421 3.791076 5.125652 3.471514 4.292421 11 C 3.269367 3.052482 4.013326 3.276373 4.056026 12 H 3.814121 3.301718 4.617390 3.952674 4.862654 13 H 3.799292 3.792171 4.588257 3.415500 4.022058 14 C 2.595157 2.536452 3.048061 2.964265 3.644008 15 H 2.637976 2.987926 2.857389 2.825448 3.190404 16 H 2.654192 2.329944 2.895942 3.453630 4.198243 6 7 8 9 10 6 C 0.000000 7 H 1.092947 0.000000 8 C 1.338351 2.116192 0.000000 9 H 2.136251 3.100109 1.082464 0.000000 10 H 2.130673 2.487727 1.079671 1.805374 0.000000 11 C 2.964187 3.643984 2.595219 2.536468 3.048262 12 H 3.453298 4.197821 2.653898 2.329872 2.895567 13 H 2.825326 3.190316 2.638353 2.988264 2.858144 14 C 3.276643 4.056514 3.269443 3.052203 4.013513 15 H 3.416091 4.023029 3.799658 3.792051 4.588835 16 H 3.952872 4.863055 3.813915 3.301106 4.617178 11 12 13 14 15 11 C 0.000000 12 H 1.081175 0.000000 13 H 1.082033 1.806846 0.000000 14 C 1.329830 2.127109 2.124739 0.000000 15 H 2.124739 3.099911 2.514396 1.082034 0.000000 16 H 2.127108 2.523370 3.099911 1.081174 1.806847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0854651 3.1839845 2.1247601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2708754517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000335 0.000000 0.000046 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.816343411817E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.64D-03 Max=1.58D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.27D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.30D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.70D-06 Max=3.27D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=6.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.55D-07 Max=9.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.11D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.41D-09 Max=2.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007320551 -0.002143210 0.002881994 2 1 -0.000360356 -0.000285783 0.000114938 3 1 -0.001121429 -0.000182391 0.000426259 4 6 -0.001373002 -0.000172660 0.000300145 5 1 -0.000074123 0.000074430 -0.000062421 6 6 -0.001372035 0.000169972 0.000299135 7 1 -0.000073705 -0.000074593 -0.000062660 8 6 -0.007323423 0.002128283 0.002882326 9 1 -0.000360974 0.000285059 0.000115043 10 1 -0.001121567 0.000180087 0.000426319 11 6 0.009007671 -0.000058322 -0.003233434 12 1 0.000679407 0.000011934 -0.000250647 13 1 0.000563248 0.000008201 -0.000176685 14 6 0.009008042 0.000076588 -0.003233140 15 1 0.000563069 -0.000007095 -0.000176499 16 1 0.000679728 -0.000010499 -0.000250674 ------------------------------------------------------------------- Cartesian Forces: Max 0.009008042 RMS 0.002603429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000267 at pt 67 Maximum DWI gradient std dev = 0.002441067 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.39623 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575125 -1.491366 0.601091 2 1 0 -0.040896 -1.090777 1.452763 3 1 0 -0.530316 -2.568307 0.538379 4 6 0 -1.249298 -0.734214 -0.271963 5 1 0 -1.811971 -1.193551 -1.088958 6 6 0 -1.250782 0.731878 -0.271839 7 1 0 -1.814519 1.190215 -1.088663 8 6 0 -0.577993 1.490247 0.601227 9 1 0 -0.042811 1.090599 1.452744 10 1 0 -0.535367 2.567286 0.538682 11 6 0 1.733475 0.666362 -0.346084 12 1 0 2.095937 1.264212 0.478519 13 1 0 1.389439 1.258455 -1.183783 14 6 0 1.734924 -0.663081 -0.345684 15 1 0 1.392216 -1.256425 -1.183044 16 1 0 2.098661 -1.259642 0.479290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082228 0.000000 3 H 1.079696 1.805194 0.000000 4 C 1.337913 2.135896 2.130138 0.000000 5 H 2.115360 3.099615 2.486126 1.093194 0.000000 6 C 2.482204 2.785705 3.473723 1.466093 2.165617 7 H 3.403270 3.848053 4.292195 2.165618 2.383768 8 C 2.981614 2.770428 4.059320 2.482204 3.403263 9 H 2.770418 2.181377 3.802804 2.785707 3.848054 10 H 4.059326 3.802824 5.135595 3.473721 4.292182 11 C 3.298874 3.077626 4.046000 3.296065 4.072018 12 H 3.839636 3.325835 4.646396 3.968315 4.875380 13 H 3.821886 3.810004 4.614696 3.430027 4.033653 14 C 2.630355 2.563371 3.089137 2.985980 3.662556 15 H 2.666227 3.004783 2.894903 2.842599 3.206185 16 H 2.686571 2.356664 2.937281 3.471208 4.213883 6 7 8 9 10 6 C 0.000000 7 H 1.093194 0.000000 8 C 1.337914 2.115359 0.000000 9 H 2.135898 3.099616 1.082228 0.000000 10 H 2.130137 2.486122 1.079695 1.805193 0.000000 11 C 2.985900 3.662527 2.630412 2.563387 3.089331 12 H 3.470871 4.213454 2.686270 2.356586 2.936899 13 H 2.842480 3.206096 2.666604 3.005127 2.895653 14 C 3.296332 4.072501 3.298946 3.077349 4.046183 15 H 3.430610 4.034613 3.822244 3.809882 4.615266 16 H 3.968515 4.875782 3.839431 3.325229 4.646182 11 12 13 14 15 11 C 0.000000 12 H 1.081098 0.000000 13 H 1.081977 1.806217 0.000000 14 C 1.329444 2.126993 2.124634 0.000000 15 H 2.124634 3.099939 2.514882 1.081978 0.000000 16 H 2.126992 2.523855 3.099939 1.081097 1.806219 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0674469 3.1300592 2.0988401 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.9376755512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000289 0.000000 0.000035 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.802520403936E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.61D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.21D-05 Max=2.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.62D-06 Max=2.98D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-06 Max=6.31D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.51D-07 Max=9.19D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=2.07D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.23D-09 Max=2.34D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006372916 -0.001703681 0.002468016 2 1 -0.000349840 -0.000238724 0.000122215 3 1 -0.000955517 -0.000136258 0.000354397 4 6 -0.001375312 -0.000126359 0.000304439 5 1 -0.000069316 0.000061149 -0.000052978 6 6 -0.001374502 0.000123677 0.000303633 7 1 -0.000068973 -0.000061294 -0.000053171 8 6 -0.006375122 0.001690688 0.002468297 9 1 -0.000350352 0.000238014 0.000122309 10 1 -0.000955584 0.000134300 0.000354436 11 6 0.007978329 -0.000036283 -0.002810121 12 1 0.000631697 0.000008309 -0.000226502 13 1 0.000513483 0.000005665 -0.000159413 14 6 0.007978632 0.000052436 -0.002809795 15 1 0.000513347 -0.000004663 -0.000159254 16 1 0.000631946 -0.000006977 -0.000226508 ------------------------------------------------------------------- Cartesian Forces: Max 0.007978632 RMS 0.002283593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000293 at pt 67 Maximum DWI gradient std dev = 0.002496459 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.65753 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589887 -1.495102 0.606831 2 1 0 -0.050804 -1.097038 1.456354 3 1 0 -0.556155 -2.572689 0.547878 4 6 0 -1.252753 -0.734453 -0.271256 5 1 0 -1.814010 -1.191947 -1.090565 6 6 0 -1.254235 0.732111 -0.271134 7 1 0 -1.816549 1.188607 -1.090275 8 6 0 -0.592760 1.493952 0.606968 9 1 0 -0.052733 1.096840 1.456337 10 1 0 -0.561209 2.571615 0.548182 11 6 0 1.752183 0.666223 -0.352593 12 1 0 2.113634 1.264409 0.472128 13 1 0 1.403694 1.258674 -1.188134 14 6 0 1.753632 -0.662903 -0.352192 15 1 0 1.406467 -1.256616 -1.187390 16 1 0 2.116365 -1.259801 0.472898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082014 0.000000 3 H 1.079726 1.805064 0.000000 4 C 1.337540 2.135599 2.129635 0.000000 5 H 2.114599 3.099145 2.484581 1.093425 0.000000 6 C 2.484483 2.788951 3.475601 1.466564 2.164905 7 H 3.403991 3.850629 4.291793 2.164906 2.380555 8 C 2.989055 2.780000 4.067235 2.484483 3.403986 9 H 2.779992 2.193878 3.813682 2.788953 3.850630 10 H 4.067240 3.813699 5.144306 3.475600 4.291782 11 C 3.328229 3.103569 4.077968 3.316346 4.088414 12 H 3.865498 3.351108 4.675129 3.985051 4.888975 13 H 3.844417 3.828611 4.640484 3.445276 4.045823 14 C 2.665401 2.591390 3.129301 3.008326 3.681461 15 H 2.694723 3.022993 2.931738 2.860665 3.222581 16 H 2.719763 2.385435 2.978534 3.490088 4.230469 6 7 8 9 10 6 C 0.000000 7 H 1.093425 0.000000 8 C 1.337540 2.114599 0.000000 9 H 2.135601 3.099145 1.082014 0.000000 10 H 2.129634 2.484579 1.079726 1.805063 0.000000 11 C 3.008243 3.681428 2.665455 2.591406 3.129488 12 H 3.489745 4.230034 2.719456 2.385350 2.978147 13 H 2.860549 3.222491 2.695101 3.023342 2.932481 14 C 3.316610 4.088894 3.328298 3.103293 4.078145 15 H 3.445851 4.046774 3.844769 3.828487 4.641046 16 H 3.985253 4.889379 3.865292 3.350507 4.674913 11 12 13 14 15 11 C 0.000000 12 H 1.081035 0.000000 13 H 1.081930 1.805690 0.000000 14 C 1.329127 2.126884 2.124551 0.000000 15 H 2.124550 3.099943 2.515292 1.081930 0.000000 16 H 2.126883 2.524211 3.099942 1.081034 1.805691 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0510590 3.0764219 2.0731332 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.6070971388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000237 0.000000 0.000024 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.790424041262E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.60D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.14D-05 Max=2.23D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.61D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.92D-07 Max=6.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.48D-07 Max=8.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.02D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.07D-09 Max=2.42D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005508606 -0.001317774 0.002098518 2 1 -0.000334409 -0.000192363 0.000124543 3 1 -0.000799976 -0.000098725 0.000290700 4 6 -0.001370696 -0.000092710 0.000300421 5 1 -0.000064481 0.000048839 -0.000045105 6 6 -0.001370022 0.000090042 0.000299792 7 1 -0.000064208 -0.000048969 -0.000045257 8 6 -0.005510218 0.001306543 0.002098751 9 1 -0.000334814 0.000191680 0.000124622 10 1 -0.000799992 0.000097091 0.000290727 11 6 0.007035159 -0.000021166 -0.002425427 12 1 0.000580697 0.000005580 -0.000202573 13 1 0.000462689 0.000003777 -0.000141101 14 6 0.007035405 0.000035389 -0.002425081 15 1 0.000462587 -0.000002878 -0.000140964 16 1 0.000580886 -0.000004356 -0.000202564 ------------------------------------------------------------------- Cartesian Forces: Max 0.007035405 RMS 0.001993251 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000304 at pt 67 Maximum DWI gradient std dev = 0.002520812 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26130 NET REACTION COORDINATE UP TO THIS POINT = 3.91883 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604491 -1.498372 0.612432 2 1 0 -0.061629 -1.102734 1.460439 3 1 0 -0.580810 -2.576437 0.556792 4 6 0 -1.256695 -0.734643 -0.270466 5 1 0 -1.816201 -1.190500 -1.092161 6 6 0 -1.258175 0.732294 -0.270346 7 1 0 -1.818732 1.187156 -1.091876 8 6 0 -0.607367 1.497192 0.612570 9 1 0 -0.063570 1.102513 1.460425 10 1 0 -0.585866 2.575312 0.557098 11 6 0 1.771100 0.666110 -0.359025 12 1 0 2.132227 1.264550 0.465588 13 1 0 1.418366 1.258863 -1.192517 14 6 0 1.772549 -0.662753 -0.358623 15 1 0 1.421136 -1.256776 -1.191768 16 1 0 2.134964 -1.259903 0.466358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081825 0.000000 3 H 1.079760 1.804973 0.000000 4 C 1.337221 2.135346 2.129174 0.000000 5 H 2.113921 3.098708 2.483155 1.093634 0.000000 6 C 2.486457 2.791892 3.477166 1.466938 2.164234 7 H 3.404572 3.852962 4.291293 2.164235 2.377658 8 C 2.995566 2.788607 4.074098 2.486457 3.404567 9 H 2.788600 2.205248 3.823449 2.791894 3.852962 10 H 4.074102 3.823463 5.151752 3.477165 4.291284 11 C 3.357401 3.130200 4.109053 3.337288 4.105267 12 H 3.891648 3.377390 4.703410 4.002916 4.903462 13 H 3.866798 3.847817 4.665438 3.461241 4.058556 14 C 2.700283 2.620454 3.168355 3.031379 3.700774 15 H 2.723356 3.042454 2.967618 2.879617 3.239547 16 H 2.753691 2.416179 3.019415 3.510293 4.248000 6 7 8 9 10 6 C 0.000000 7 H 1.093634 0.000000 8 C 1.337221 2.113921 0.000000 9 H 2.135348 3.098709 1.081825 0.000000 10 H 2.129173 2.483153 1.079760 1.804973 0.000000 11 C 3.031295 3.700736 2.700333 2.620469 3.168535 12 H 3.509946 4.247559 2.753380 2.416088 3.019023 13 H 2.879504 3.239455 2.723734 3.042807 2.968355 14 C 3.337549 4.105743 3.357466 3.129925 4.109225 15 H 3.461809 4.059498 3.867144 3.847691 4.665992 16 H 4.003120 4.903866 3.891443 3.376793 4.703192 11 12 13 14 15 11 C 0.000000 12 H 1.080985 0.000000 13 H 1.081890 1.805253 0.000000 14 C 1.328864 2.126778 2.124484 0.000000 15 H 2.124483 3.099930 2.515641 1.081890 0.000000 16 H 2.126777 2.524454 3.099929 1.080984 1.805255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0363735 3.0230832 2.0476510 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2796663421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000179 0.000000 0.000014 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.779895877806E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.29D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.09D-05 Max=2.18D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=2.99D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.77D-07 Max=6.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.98D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.97D-09 Max=2.13D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004727388 -0.000985089 0.001771725 2 1 -0.000314616 -0.000148706 0.000122435 3 1 -0.000658932 -0.000069110 0.000235948 4 6 -0.001356054 -0.000068072 0.000288635 5 1 -0.000060394 0.000037679 -0.000038035 6 6 -0.001355507 0.000065432 0.000288155 7 1 -0.000060177 -0.000037795 -0.000038153 8 6 -0.004728480 0.000975449 0.001771916 9 1 -0.000314923 0.000148059 0.000122503 10 1 -0.000658911 0.000067769 0.000235962 11 6 0.006176319 -0.000010936 -0.002078564 12 1 0.000528532 0.000003576 -0.000179548 13 1 0.000412706 0.000002371 -0.000122678 14 6 0.006176522 0.000023409 -0.002078214 15 1 0.000412632 -0.000001573 -0.000122561 16 1 0.000528672 -0.000002462 -0.000179527 ------------------------------------------------------------------- Cartesian Forces: Max 0.006176522 RMS 0.001731832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000306 at pt 45 Maximum DWI gradient std dev = 0.002508218 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.18012 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618905 -1.501144 0.617885 2 1 0 -0.073312 -1.107715 1.464956 3 1 0 -0.604088 -2.579546 0.565128 4 6 0 -1.261174 -0.734795 -0.269600 5 1 0 -1.818595 -1.189241 -1.093736 6 6 0 -1.262653 0.732437 -0.269481 7 1 0 -1.821119 1.185893 -1.093455 8 6 0 -0.621784 1.499935 0.618023 9 1 0 -0.075263 1.107470 1.464944 10 1 0 -0.609144 2.578373 0.565433 11 6 0 1.790236 0.666020 -0.365365 12 1 0 2.151672 1.264644 0.458926 13 1 0 1.433390 1.259027 -1.196880 14 6 0 1.791686 -0.662624 -0.364963 15 1 0 1.436157 -1.256912 -1.196127 16 1 0 2.154414 -1.259956 0.459698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.079793 1.804910 0.000000 4 C 1.336948 2.135128 2.128764 0.000000 5 H 2.113335 3.098316 2.481895 1.093818 0.000000 6 C 2.488114 2.794452 3.478435 1.467233 2.163634 7 H 3.405021 3.854988 4.290756 2.163635 2.375135 8 C 3.001080 2.796060 4.079862 2.488114 3.405017 9 H 2.796055 2.215186 3.831894 2.794454 3.854988 10 H 4.079865 3.831905 5.157921 3.478434 4.290749 11 C 3.386346 3.157376 4.139118 3.358952 4.122642 12 H 3.918029 3.404517 4.731098 4.021944 4.918875 13 H 3.888937 3.867427 4.689417 3.477909 4.071862 14 C 2.734968 2.650458 3.206148 3.055202 3.720560 15 H 2.752012 3.063025 3.002329 2.899423 3.257066 16 H 2.788277 2.448772 3.059700 3.531843 4.266492 6 7 8 9 10 6 C 0.000000 7 H 1.093818 0.000000 8 C 1.336948 2.113335 0.000000 9 H 2.135129 3.098317 1.081660 0.000000 10 H 2.128764 2.481893 1.079793 1.804911 0.000000 11 C 3.055116 3.720519 2.735014 2.650471 3.206322 12 H 3.531492 4.266047 2.787962 2.448677 3.059302 13 H 2.899312 3.256973 2.752390 3.063382 3.003059 14 C 3.359210 4.123114 3.386408 3.157102 4.139285 15 H 3.478470 4.072798 3.889276 3.867298 4.689964 16 H 4.022148 4.919280 3.917823 3.403922 4.730877 11 12 13 14 15 11 C 0.000000 12 H 1.080946 0.000000 13 H 1.081856 1.804897 0.000000 14 C 1.328645 2.126675 2.124431 0.000000 15 H 2.124431 3.099905 2.515941 1.081856 0.000000 16 H 2.126674 2.524602 3.099904 1.080945 1.804899 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0234555 2.9700786 2.0224113 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9559514905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000117 0.000000 0.000004 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.770776681874E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.57D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.11D-04 Max=1.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.14D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.67D-06 Max=3.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.64D-07 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.95D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.90D-09 Max=2.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004028324 -0.000705264 0.001485213 2 1 -0.000291044 -0.000109417 0.000116388 3 1 -0.000534989 -0.000046390 0.000190211 4 6 -0.001328898 -0.000049845 0.000270434 5 1 -0.000057517 0.000027867 -0.000031279 6 6 -0.001328451 0.000047259 0.000270073 7 1 -0.000057349 -0.000027974 -0.000031370 8 6 -0.004028981 0.000697044 0.001485366 9 1 -0.000291265 0.000108816 0.000116442 10 1 -0.000534944 0.000045304 0.000190216 11 6 0.005399114 -0.000004135 -0.001768350 12 1 0.000476875 0.000002134 -0.000157924 13 1 0.000364784 0.000001313 -0.000104810 14 6 0.005399280 0.000015028 -0.001768004 15 1 0.000364730 -0.000000611 -0.000104710 16 1 0.000476978 -0.000001129 -0.000157896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005399280 RMS 0.001498369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000299 at pt 45 Maximum DWI gradient std dev = 0.002463664 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.44141 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633094 -1.503393 0.623177 2 1 0 -0.085744 -1.111860 1.469815 3 1 0 -0.625868 -2.582023 0.572917 4 6 0 -1.266232 -0.734916 -0.268668 5 1 0 -1.821271 -1.188193 -1.095256 6 6 0 -1.267708 0.732547 -0.268550 7 1 0 -1.823788 1.184840 -1.094979 8 6 0 -0.635975 1.502155 0.623316 9 1 0 -0.087704 1.111590 1.469805 10 1 0 -0.630923 2.580805 0.573223 11 6 0 1.809593 0.665948 -0.371597 12 1 0 2.171930 1.264701 0.452168 13 1 0 1.448700 1.259172 -1.201171 14 6 0 1.811044 -0.662513 -0.371192 15 1 0 1.451466 -1.257027 -1.200414 16 1 0 2.174676 -1.259971 0.452941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081520 0.000000 3 H 1.079825 1.804865 0.000000 4 C 1.336715 2.134938 2.128412 0.000000 5 H 2.112849 3.097978 2.480837 1.093974 0.000000 6 C 2.489446 2.796568 3.479426 1.467464 2.163127 7 H 3.405350 3.856656 4.290239 2.163128 2.373035 8 C 3.005549 2.802212 4.084502 2.489446 3.405348 9 H 2.802207 2.223452 3.838855 2.796569 3.856657 10 H 4.084504 3.838864 5.162831 3.479425 4.290234 11 C 3.415016 3.184918 4.168080 3.381377 4.140616 12 H 3.944585 3.432309 4.758103 4.042157 4.935269 13 H 3.910739 3.887220 4.712324 3.495254 4.085772 14 C 2.769415 2.681236 3.242591 3.079834 3.740898 15 H 2.780570 3.084511 3.035726 2.920039 3.275149 16 H 2.823439 2.483036 3.099236 3.554750 4.285985 6 7 8 9 10 6 C 0.000000 7 H 1.093974 0.000000 8 C 1.336715 2.112848 0.000000 9 H 2.134938 3.097979 1.081520 0.000000 10 H 2.128411 2.480835 1.079825 1.804865 0.000000 11 C 3.079746 3.740854 2.769457 2.681248 3.242758 12 H 3.554397 4.285535 2.823120 2.482936 3.098834 13 H 2.919930 3.275055 2.780946 3.084871 3.036449 14 C 3.381633 4.141085 3.415074 3.184643 4.168242 15 H 3.495810 4.086701 3.911072 3.887089 4.712864 16 H 4.042362 4.935674 3.944379 3.431716 4.757880 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081828 1.804612 0.000000 14 C 1.328462 2.126574 2.124389 0.000000 15 H 2.124389 3.099873 2.516201 1.081828 0.000000 16 H 2.126573 2.524674 3.099872 1.080917 1.804613 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0123495 2.9174701 1.9974340 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6365321115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000053 0.000000 -0.000003 Rot= 1.000000 0.000000 0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.762910722932E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.31D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.56D-03 Max=1.72D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.01D-05 Max=2.11D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.71D-06 Max=3.03D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.52D-07 Max=6.18D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.39D-07 Max=8.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.79D-09 Max=1.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003409555 -0.000477462 0.001235932 2 1 -0.000264472 -0.000075757 0.000107044 3 1 -0.000429281 -0.000029416 0.000152909 4 6 -0.001287878 -0.000036245 0.000247896 5 1 -0.000055983 0.000019565 -0.000024641 6 6 -0.001287515 0.000033739 0.000247630 7 1 -0.000055857 -0.000019667 -0.000024708 8 6 -0.003409860 0.000470501 0.001236050 9 1 -0.000264617 0.000075209 0.000107085 10 1 -0.000429223 0.000028545 0.000152913 11 6 0.004700267 0.000000300 -0.001493301 12 1 0.000427051 0.000001106 -0.000138054 13 1 0.000319715 0.000000498 -0.000087925 14 6 0.004700403 0.000009175 -0.001492967 15 1 0.000319679 0.000000116 -0.000087840 16 1 0.000427126 -0.000000205 -0.000138022 ------------------------------------------------------------------- Cartesian Forces: Max 0.004700403 RMS 0.001291527 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000287 at pt 45 Maximum DWI gradient std dev = 0.002400566 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.70270 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647023 -1.505114 0.628289 2 1 0 -0.098770 -1.115097 1.474894 3 1 0 -0.646112 -2.583895 0.580211 4 6 0 -1.271893 -0.735011 -0.267678 5 1 0 -1.824334 -1.187372 -1.096672 6 6 0 -1.273369 0.732632 -0.267561 7 1 0 -1.826846 1.184014 -1.096398 8 6 0 -0.649904 1.503847 0.628428 9 1 0 -0.100735 1.114800 1.474885 10 1 0 -0.651165 2.582635 0.580518 11 6 0 1.829164 0.665891 -0.377696 12 1 0 2.192968 1.264729 0.445336 13 1 0 1.464222 1.259300 -1.205334 14 6 0 1.830615 -0.662417 -0.377290 15 1 0 1.466986 -1.257126 -1.204573 16 1 0 2.195718 -1.259954 0.446110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081404 0.000000 3 H 1.079852 1.804829 0.000000 4 C 1.336517 2.134769 2.128119 0.000000 5 H 2.112466 3.097700 2.480004 1.094099 0.000000 6 C 2.490454 2.798202 3.480161 1.467643 2.162731 7 H 3.405574 3.857939 4.289789 2.162731 2.371388 8 C 3.008962 2.806977 4.088028 2.490454 3.405572 9 H 2.806974 2.229897 3.844245 2.798203 3.857940 10 H 4.088030 3.844252 5.166533 3.480160 4.289784 11 C 3.443366 3.212621 4.195913 3.404583 4.159274 12 H 3.971278 3.460581 4.784399 4.063572 4.952707 13 H 3.932113 3.906958 4.734113 3.513233 4.100320 14 C 2.803572 2.712569 3.277661 3.105293 3.761880 15 H 2.808899 3.106655 3.067727 2.941400 3.293827 16 H 2.859103 2.518740 3.137961 3.579020 4.306538 6 7 8 9 10 6 C 0.000000 7 H 1.094099 0.000000 8 C 1.336517 2.112465 0.000000 9 H 2.134770 3.097700 1.081404 0.000000 10 H 2.128119 2.480003 1.079852 1.804830 0.000000 11 C 3.105204 3.761834 2.803611 2.712579 3.277822 12 H 3.578665 4.306085 2.858781 2.518636 3.137555 13 H 2.941292 3.293731 2.809274 3.107016 3.068444 14 C 3.404837 4.159740 3.443420 3.212345 4.196069 15 H 3.513783 4.101243 3.932441 3.906824 4.734647 16 H 4.063777 4.953113 3.971071 3.459989 4.784172 11 12 13 14 15 11 C 0.000000 12 H 1.080898 0.000000 13 H 1.081804 1.804386 0.000000 14 C 1.328309 2.126476 2.124357 0.000000 15 H 2.124357 3.099838 2.516427 1.081805 0.000000 16 H 2.126475 2.524684 3.099837 1.080897 1.804387 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0030621 2.8653428 1.9727358 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3219318266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000010 0.000000 -0.000007 Rot= 1.000000 0.000000 0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.756149512414E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.08D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.74D-06 Max=3.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.42D-07 Max=6.16D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.37D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=1.90D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.67D-09 Max=1.86D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002868029 -0.000299794 0.001020354 2 1 -0.000235906 -0.000048490 0.000095261 3 1 -0.000341579 -0.000017096 0.000122935 4 6 -0.001233094 -0.000026029 0.000223506 5 1 -0.000055634 0.000012865 -0.000018158 6 6 -0.001232804 0.000023629 0.000223317 7 1 -0.000055543 -0.000012965 -0.000018205 8 6 -0.002868066 0.000293935 0.001020442 9 1 -0.000235989 0.000047999 0.000095290 10 1 -0.000341517 0.000016403 0.000122937 11 6 0.004075999 0.000003151 -0.001251616 12 1 0.000380073 0.000000361 -0.000120177 13 1 0.000277938 -0.000000160 -0.000072257 14 6 0.004076110 0.000005059 -0.001251301 15 1 0.000277914 0.000000692 -0.000072183 16 1 0.000380126 0.000000440 -0.000120144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004076110 RMS 0.001109621 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000271 at pt 45 Maximum DWI gradient std dev = 0.002334727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 4.96399 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660660 -1.506324 0.633197 2 1 0 -0.112190 -1.117412 1.480051 3 1 0 -0.664859 -2.585206 0.587064 4 6 0 -1.278171 -0.735087 -0.266636 5 1 0 -1.827907 -1.186779 -1.097915 6 6 0 -1.279645 0.732695 -0.266520 7 1 0 -1.830414 1.183414 -1.097643 8 6 0 -0.663541 1.505030 0.633337 9 1 0 -0.114159 1.117087 1.480044 10 1 0 -0.669910 2.583908 0.587371 11 6 0 1.848934 0.665846 -0.383639 12 1 0 2.214766 1.264733 0.438442 13 1 0 1.479869 1.259414 -1.209307 14 6 0 1.850386 -0.662332 -0.383232 15 1 0 1.482631 -1.257210 -1.208542 16 1 0 2.217519 -1.259912 0.439219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081311 0.000000 3 H 1.079875 1.804796 0.000000 4 C 1.336349 2.134620 2.127885 0.000000 5 H 2.112185 3.097484 2.479401 1.094194 0.000000 6 C 2.491153 2.799350 3.480666 1.467783 2.162450 7 H 3.405705 3.858834 4.289435 2.162450 2.370194 8 C 3.011356 2.810358 4.090498 2.491153 3.405703 9 H 2.810356 2.234499 3.848071 2.799350 3.858834 10 H 4.090499 3.848077 5.169116 3.480666 4.289431 11 C 3.471360 3.240271 4.222649 3.428570 4.178705 12 H 3.998095 3.489167 4.810027 4.086200 4.971269 13 H 3.952972 3.926398 4.754777 3.531777 4.115537 14 C 2.837393 2.744198 3.311401 3.131574 3.783603 15 H 2.836856 3.129142 3.098304 2.963415 3.313134 16 H 2.895213 2.555617 3.175904 3.604653 4.328233 6 7 8 9 10 6 C 0.000000 7 H 1.094194 0.000000 8 C 1.336349 2.112184 0.000000 9 H 2.134620 3.097484 1.081311 0.000000 10 H 2.127885 2.479400 1.079875 1.804797 0.000000 11 C 3.131485 3.783554 2.837429 2.744206 3.311555 12 H 3.604296 4.327778 2.894888 2.555509 3.175494 13 H 2.963309 3.313037 2.837229 3.129503 3.099014 14 C 3.428821 4.179168 3.471411 3.239994 4.222799 15 H 3.532322 4.116456 3.953295 3.926260 4.755305 16 H 4.086406 4.971675 3.997886 3.488576 4.809798 11 12 13 14 15 11 C 0.000000 12 H 1.080887 0.000000 13 H 1.081786 1.804212 0.000000 14 C 1.328179 2.126382 2.124333 0.000000 15 H 2.124333 3.099803 2.516626 1.081786 0.000000 16 H 2.126381 2.524648 3.099802 1.080886 1.804213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9955476 2.8137981 1.9483235 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0125341349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000070 0.000000 -0.000009 Rot= 1.000000 0.000000 0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.750354788165E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.66D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.79D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.96D-05 Max=2.06D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.77D-06 Max=3.05D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.34D-07 Max=6.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.35D-07 Max=9.37D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.56D-09 Max=1.78D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002399315 -0.000168802 0.000834697 2 1 -0.000206500 -0.000027816 0.000082049 3 1 -0.000270537 -0.000008501 0.000098882 4 6 -0.001166114 -0.000018325 0.000199700 5 1 -0.000056105 0.000007757 -0.000012016 6 6 -0.001165891 0.000016056 0.000199576 7 1 -0.000056044 -0.000007857 -0.000012046 8 6 -0.002399165 0.000163897 0.000834761 9 1 -0.000206533 0.000027385 0.000082066 10 1 -0.000270476 0.000007952 0.000098885 11 6 0.003522004 0.000004995 -0.001041153 12 1 0.000336655 -0.000000213 -0.000104446 13 1 0.000239621 -0.000000732 -0.000057873 14 6 0.003522102 0.000002092 -0.001040861 15 1 0.000239606 0.000001190 -0.000057810 16 1 0.000336692 0.000000922 -0.000104412 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522102 RMS 0.000950671 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000251 at pt 45 Maximum DWI gradient std dev = 0.002279613 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.22528 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673977 -1.507073 0.637871 2 1 0 -0.125782 -1.118865 1.485133 3 1 0 -0.682217 -2.586024 0.593510 4 6 0 -1.285065 -0.735147 -0.265539 5 1 0 -1.832120 -1.186397 -1.098910 6 6 0 -1.286538 0.732742 -0.265423 7 1 0 -1.834624 1.183025 -1.098641 8 6 0 -0.676857 1.505751 0.638011 9 1 0 -0.127752 1.118512 1.485127 10 1 0 -0.687264 2.584690 0.593817 11 6 0 1.868887 0.665811 -0.389400 12 1 0 2.237327 1.264722 0.431493 13 1 0 1.495532 1.259515 -1.213021 14 6 0 1.870338 -0.662256 -0.388991 15 1 0 1.498293 -1.257282 -1.212251 16 1 0 2.240082 -1.259854 0.432272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081239 0.000000 3 H 1.079894 1.804762 0.000000 4 C 1.336206 2.134486 2.127707 0.000000 5 H 2.111998 3.097326 2.479016 1.094259 0.000000 6 C 2.491574 2.800045 3.480974 1.467890 2.162280 7 H 3.405759 3.859368 4.289189 2.162280 2.369423 8 C 3.012826 2.812457 4.092020 2.491575 3.405758 9 H 2.812455 2.237378 3.850454 2.800046 3.859368 10 H 4.092022 3.850458 5.170716 3.480974 4.289186 11 C 3.498981 3.267667 4.248373 3.453323 4.198992 12 H 4.025063 3.517944 4.835104 4.110058 4.991044 13 H 3.973233 3.945300 4.774339 3.550791 4.131437 14 C 2.870837 2.775848 3.343909 3.158659 3.806167 15 H 2.864281 3.151613 3.127451 2.985962 3.333095 16 H 2.931745 2.593397 3.213184 3.631655 4.351177 6 7 8 9 10 6 C 0.000000 7 H 1.094259 0.000000 8 C 1.336206 2.111998 0.000000 9 H 2.134486 3.097326 1.081239 0.000000 10 H 2.127706 2.479015 1.079894 1.804762 0.000000 11 C 3.158568 3.806117 2.870868 2.775852 3.344057 12 H 3.631297 4.350720 2.931418 2.593284 3.212771 13 H 2.985857 3.332997 2.864651 3.151974 3.128155 14 C 3.453572 4.199454 3.499028 3.267387 4.248518 15 H 3.551332 4.132353 3.973550 3.945158 4.774860 16 H 4.110263 4.991450 4.024852 3.517352 4.834871 11 12 13 14 15 11 C 0.000000 12 H 1.080883 0.000000 13 H 1.081772 1.804082 0.000000 14 C 1.328069 2.126293 2.124315 0.000000 15 H 2.124314 3.099770 2.516799 1.081772 0.000000 16 H 2.126292 2.524578 3.099769 1.080882 1.804083 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9897001 2.7629441 1.9241892 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7085135124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000126 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.745400489691E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.54D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.60D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.03D-04 Max=1.80D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.05D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=6.13D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.33D-07 Max=9.53D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.35D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.49D-09 Max=1.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001997651 -0.000079204 0.000675259 2 1 -0.000177412 -0.000013370 0.000068424 3 1 -0.000214058 -0.000002869 0.000079337 4 6 -0.001089687 -0.000012514 0.000178356 5 1 -0.000056946 0.000004126 -0.000006445 6 6 -0.001089522 0.000010394 0.000178284 7 1 -0.000056910 -0.000004228 -0.000006462 8 6 -0.001997385 0.000075118 0.000675301 9 1 -0.000177410 0.000012999 0.000068432 10 1 -0.000214001 0.000002434 0.000079340 11 6 0.003033447 0.000006256 -0.000859446 12 1 0.000297233 -0.000000717 -0.000090937 13 1 0.000204761 -0.000001284 -0.000044707 14 6 0.003033532 -0.000000158 -0.000859179 15 1 0.000204752 0.000001675 -0.000044653 16 1 0.000297258 0.000001342 -0.000090904 ------------------------------------------------------------------- Cartesian Forces: Max 0.003033532 RMS 0.000812506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000229 at pt 45 Maximum DWI gradient std dev = 0.002247881 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.48656 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686956 -1.507435 0.642272 2 1 0 -0.139316 -1.119584 1.489987 3 1 0 -0.698331 -2.586437 0.599552 4 6 0 -1.292563 -0.735195 -0.264375 5 1 0 -1.837104 -1.186196 -1.099580 6 6 0 -1.294035 0.732776 -0.264260 7 1 0 -1.839606 1.182815 -1.099312 8 6 0 -0.689834 1.506087 0.642412 9 1 0 -0.141285 1.119202 1.489981 10 1 0 -0.703375 2.585071 0.599859 11 6 0 1.889002 0.665784 -0.394952 12 1 0 2.260685 1.264701 0.424476 13 1 0 1.511081 1.259605 -1.216391 14 6 0 1.890455 -0.662189 -0.394541 15 1 0 1.513842 -1.257342 -1.215617 16 1 0 2.263442 -1.259783 0.425258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081184 0.000000 3 H 1.079907 1.804724 0.000000 4 C 1.336085 2.134366 2.127576 0.000000 5 H 2.111891 3.097221 2.478816 1.094300 0.000000 6 C 2.491765 2.800357 3.481122 1.467972 2.162207 7 H 3.405754 3.859598 4.289045 2.162207 2.369013 8 C 3.013524 2.813468 4.092758 2.491765 3.405753 9 H 2.813466 2.238788 3.851614 2.800357 3.859597 10 H 4.092759 3.851618 5.171510 3.481122 4.289043 11 C 3.526227 3.294634 4.273205 3.478815 4.220213 12 H 4.052253 3.546848 4.859804 4.135175 5.012136 13 H 3.992807 3.963438 4.792828 3.570152 4.148003 14 C 2.903871 2.807246 3.375317 3.186515 3.829667 15 H 2.890988 3.173674 3.155161 3.008888 3.353709 16 H 2.968716 2.631835 3.249999 3.660049 4.375502 6 7 8 9 10 6 C 0.000000 7 H 1.094300 0.000000 8 C 1.336085 2.111891 0.000000 9 H 2.134366 3.097221 1.081184 0.000000 10 H 2.127575 2.478815 1.079907 1.804725 0.000000 11 C 3.186423 3.829616 2.903899 2.807246 3.375460 12 H 3.659690 4.375044 2.968387 2.631716 3.249582 13 H 3.008784 3.353611 2.891355 3.174033 3.155859 14 C 3.479062 4.220674 3.526270 3.294351 4.273346 15 H 3.570690 4.148916 3.993119 3.963291 4.793344 16 H 4.135380 5.012544 4.052041 3.546255 4.859567 11 12 13 14 15 11 C 0.000000 12 H 1.080884 0.000000 13 H 1.081763 1.803989 0.000000 14 C 1.327974 2.126209 2.124301 0.000000 15 H 2.124301 3.099739 2.516949 1.081763 0.000000 16 H 2.126208 2.524486 3.099738 1.080884 1.803990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9853584 2.7128864 1.9003097 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4098169486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000175 0.000000 -0.000010 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741173591962E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.52D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.02D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.81D-06 Max=3.07D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.20D-07 Max=6.12D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.93D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.45D-09 Max=1.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656265 -0.000024012 0.000538728 2 1 -0.000149640 -0.000004307 0.000055245 3 1 -0.000169702 0.000000437 0.000063125 4 6 -0.001007239 -0.000008104 0.000160415 5 1 -0.000057743 0.000001760 -0.000001622 6 6 -0.001007127 0.000006144 0.000160388 7 1 -0.000057727 -0.000001864 -0.000001628 8 6 -0.001655939 0.000020623 0.000538754 9 1 -0.000149614 0.000003994 0.000055245 10 1 -0.000169650 -0.000000783 0.000063129 11 6 0.002605085 0.000007263 -0.000703776 12 1 0.000261955 -0.000001248 -0.000079688 13 1 0.000173241 -0.000001891 -0.000032584 14 6 0.002605159 -0.000002031 -0.000703535 15 1 0.000173236 0.000002222 -0.000032539 16 1 0.000261971 0.000001798 -0.000079658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605159 RMS 0.000692912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000205 at pt 45 Maximum DWI gradient std dev = 0.002261515 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 5.74785 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699579 -1.507507 0.646357 2 1 0 -0.152569 -1.119746 1.494467 3 1 0 -0.713368 -2.586550 0.605156 4 6 0 -1.300651 -0.735235 -0.263126 5 1 0 -1.842983 -1.186134 -1.099850 6 6 0 -1.302122 0.732800 -0.263011 7 1 0 -1.845484 1.182742 -1.099582 8 6 0 -0.702454 1.506133 0.646497 9 1 0 -0.154534 1.119336 1.494460 10 1 0 -0.718407 2.585153 0.605464 11 6 0 1.909263 0.665764 -0.400268 12 1 0 2.284915 1.264673 0.417361 13 1 0 1.526352 1.259684 -1.219316 14 6 0 1.910716 -0.662128 -0.399856 15 1 0 1.529112 -1.257393 -1.218538 16 1 0 2.287675 -1.259705 0.418146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081143 0.000000 3 H 1.079917 1.804684 0.000000 4 C 1.335983 2.134262 2.127483 0.000000 5 H 2.111845 3.097158 2.478758 1.094322 0.000000 6 C 2.491783 2.800379 3.481153 1.468036 2.162207 7 H 3.405707 3.859599 4.288984 2.162207 2.368878 8 C 3.013642 2.813657 4.092907 2.491783 3.405707 9 H 2.813656 2.239082 3.851850 2.800380 3.859598 10 H 4.092907 3.851853 5.171705 3.481153 4.288982 11 C 3.553110 3.321026 4.297281 3.505019 4.242440 12 H 4.079783 3.575882 4.884351 4.161608 5.034673 13 H 4.011590 3.980587 4.810256 3.589700 4.165179 14 C 2.936472 2.838136 3.405769 3.215108 3.854196 15 H 2.916754 3.194900 3.181389 3.031999 3.374935 16 H 3.006189 2.670738 3.286601 3.689889 4.401370 6 7 8 9 10 6 C 0.000000 7 H 1.094322 0.000000 8 C 1.335983 2.111845 0.000000 9 H 2.134262 3.097158 1.081143 0.000000 10 H 2.127483 2.478757 1.079917 1.804684 0.000000 11 C 3.215016 3.854145 2.936495 2.838131 3.405907 12 H 3.689530 4.400912 3.005857 2.670614 3.286182 13 H 3.031896 3.374839 2.917117 3.195256 3.182080 14 C 3.505265 4.242900 3.553149 3.320739 4.297417 15 H 3.590235 4.166090 4.011897 3.980435 4.810767 16 H 4.161814 5.035082 4.079568 3.575286 4.884112 11 12 13 14 15 11 C 0.000000 12 H 1.080891 0.000000 13 H 1.081758 1.803928 0.000000 14 C 1.327894 2.126131 2.124291 0.000000 15 H 2.124291 3.099713 2.517078 1.081758 0.000000 16 H 2.126130 2.524380 3.099712 1.080890 1.803928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9823257 2.6637225 1.8766509 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1162240972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000218 0.000000 -0.000011 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.737573884533E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.43D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.92D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.15D-07 Max=6.11D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.92D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.42D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001367860 0.000004903 0.000422336 2 1 -0.000123930 0.000000549 0.000043109 3 1 -0.000135040 0.000002008 0.000049444 4 6 -0.000922337 -0.000004743 0.000145860 5 1 -0.000058195 0.000000390 0.000002367 6 6 -0.000922276 0.000002948 0.000145870 7 1 -0.000058195 -0.000000495 0.000002370 8 6 -0.001367515 -0.000007702 0.000422346 9 1 -0.000123889 -0.000000810 0.000043102 10 1 -0.000134996 -0.000002284 0.000049450 11 6 0.002231399 0.000008287 -0.000571292 12 1 0.000230758 -0.000001919 -0.000070740 13 1 0.000144924 -0.000002644 -0.000021236 14 6 0.002231466 -0.000003811 -0.000571075 15 1 0.000144920 0.000002921 -0.000021197 16 1 0.000230766 0.000002400 -0.000070712 ------------------------------------------------------------------- Cartesian Forces: Max 0.002231466 RMS 0.000589757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000182 at pt 45 Maximum DWI gradient std dev = 0.002393969 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.00914 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711830 -1.507391 0.650075 2 1 0 -0.165326 -1.119546 1.498435 3 1 0 -0.727480 -2.586468 0.610261 4 6 0 -1.309315 -0.735268 -0.261766 5 1 0 -1.849875 -1.186164 -1.099650 6 6 0 -1.310785 0.732816 -0.261651 7 1 0 -1.852377 1.182760 -1.099380 8 6 0 -0.714702 1.505992 0.650216 9 1 0 -0.167286 1.119110 1.498428 10 1 0 -0.732516 2.585042 0.610570 11 6 0 1.929651 0.665750 -0.405319 12 1 0 2.310142 1.264644 0.410095 13 1 0 1.541135 1.259752 -1.221665 14 6 0 1.931104 -0.662073 -0.404905 15 1 0 1.543895 -1.257433 -1.220882 16 1 0 2.312903 -1.259623 0.410883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081113 0.000000 3 H 1.079925 1.804642 0.000000 4 C 1.335896 2.134172 2.127418 0.000000 5 H 2.111841 3.097127 2.478794 1.094332 0.000000 6 C 2.491690 2.800219 3.481109 1.468084 2.162254 7 H 3.405636 3.859456 4.288980 2.162254 2.368925 8 C 3.013385 2.813316 4.092676 2.491690 3.405635 9 H 2.813315 2.238657 3.851489 2.800219 3.859456 10 H 4.092676 3.851491 5.171513 3.481109 4.288978 11 C 3.579640 3.346713 4.320726 3.531905 4.265735 12 H 4.107808 3.605106 4.909000 4.189452 5.058807 13 H 4.029435 3.996500 4.826591 3.609234 4.182863 14 C 2.968610 2.868275 3.435394 3.244404 3.879838 15 H 2.941302 3.214830 3.206020 3.055056 3.396682 16 H 3.044276 2.709983 3.323282 3.721273 4.428976 6 7 8 9 10 6 C 0.000000 7 H 1.094332 0.000000 8 C 1.335896 2.111841 0.000000 9 H 2.134172 3.097127 1.081114 0.000000 10 H 2.127418 2.478793 1.079925 1.804642 0.000000 11 C 3.244313 3.879788 2.968630 2.868263 3.435527 12 H 3.720913 4.428520 3.043942 2.709852 3.322861 13 H 3.054953 3.396588 2.941661 3.215181 3.206706 14 C 3.532150 4.266197 3.579675 3.346420 4.320858 15 H 3.609766 4.183774 4.029737 3.996341 4.827098 16 H 4.189658 5.059218 4.107591 3.604506 4.908758 11 12 13 14 15 11 C 0.000000 12 H 1.080902 0.000000 13 H 1.081759 1.803895 0.000000 14 C 1.327824 2.126061 2.124284 0.000000 15 H 2.124284 3.099693 2.517186 1.081759 0.000000 16 H 2.126060 2.524269 3.099692 1.080901 1.803895 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9804022 2.6155413 1.8531790 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8274829147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000255 0.000000 -0.000015 Rot= 1.000000 0.000000 0.000012 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.734512995659E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.37D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.91D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.84D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.11D-07 Max=6.10D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=9.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.91D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001125188 0.000015909 0.000323819 2 1 -0.000100740 0.000002493 0.000032316 3 1 -0.000107901 0.000002402 0.000037851 4 6 -0.000838226 -0.000002191 0.000133953 5 1 -0.000058137 -0.000000276 0.000005543 6 6 -0.000838205 0.000000558 0.000133990 7 1 -0.000058150 0.000000170 0.000005554 8 6 -0.001124855 -0.000018210 0.000323817 9 1 -0.000100692 -0.000002706 0.000032304 10 1 -0.000107865 -0.000002624 0.000037858 11 6 0.001906884 0.000009603 -0.000459148 12 1 0.000203378 -0.000002873 -0.000064193 13 1 0.000119687 -0.000003672 -0.000010288 14 6 0.001906947 -0.000005782 -0.000458954 15 1 0.000119683 0.000003903 -0.000010255 16 1 0.000203380 0.000003295 -0.000064168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906947 RMS 0.000501087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000160 at pt 45 Maximum DWI gradient std dev = 0.002829052 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26129 NET REACTION COORDINATE UP TO THIS POINT = 6.27043 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723686 -1.507182 0.653375 2 1 0 -0.177384 -1.119170 1.501763 3 1 0 -0.740794 -2.586288 0.614795 4 6 0 -1.318543 -0.735295 -0.260274 5 1 0 -1.857893 -1.186241 -1.098914 6 6 0 -1.320014 0.732825 -0.260158 7 1 0 -1.860398 1.182823 -1.098642 8 6 0 -0.726554 1.505758 0.653516 9 1 0 -0.179338 1.118708 1.501754 10 1 0 -0.745826 2.584834 0.615104 11 6 0 1.950141 0.665740 -0.410070 12 1 0 2.336542 1.264616 0.402594 13 1 0 1.555165 1.259808 -1.223271 14 6 0 1.951595 -0.662023 -0.409654 15 1 0 1.557924 -1.257463 -1.222484 16 1 0 2.339305 -1.259540 0.403386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081093 0.000000 3 H 1.079931 1.804599 0.000000 4 C 1.335821 2.134099 2.127372 0.000000 5 H 2.111858 3.097116 2.478878 1.094334 0.000000 6 C 2.491542 2.799974 3.481027 1.468121 2.162323 7 H 3.405554 3.859250 4.289005 2.162323 2.369065 8 C 3.012941 2.812714 4.092254 2.491542 3.405554 9 H 2.812713 2.237878 3.850833 2.799974 3.859250 10 H 4.092254 3.850835 5.171124 3.481027 4.289004 11 C 3.605809 3.371554 4.343636 3.559444 4.290159 12 H 4.136515 3.634616 4.934013 4.218849 5.084734 13 H 4.046133 4.010870 4.841732 3.628498 4.200903 14 C 3.000242 2.897421 3.464282 3.274368 3.906671 15 H 2.964280 3.232947 3.228851 3.077755 3.418794 16 H 3.083138 2.749520 3.360352 3.754349 4.458559 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335821 2.111858 0.000000 9 H 2.134099 3.097116 1.081093 0.000000 10 H 2.127372 2.478877 1.079931 1.804600 0.000000 11 C 3.274277 3.906624 3.000257 2.897401 3.464411 12 H 3.753990 4.458106 3.082802 2.749380 3.359930 13 H 3.077653 3.418702 2.964635 3.233291 3.229532 14 C 3.559687 4.290623 3.605840 3.371254 4.343764 15 H 3.629028 4.201816 4.046432 4.010703 4.842235 16 H 4.219055 5.085148 4.136295 3.634011 4.933768 11 12 13 14 15 11 C 0.000000 12 H 1.080917 0.000000 13 H 1.081767 1.803888 0.000000 14 C 1.327764 2.125998 2.124279 0.000000 15 H 2.124279 3.099679 2.517273 1.081767 0.000000 16 H 2.125997 2.524158 3.099678 1.080917 1.803889 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9794234 2.5684275 1.8298726 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.5434931451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000287 0.000000 -0.000020 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.731913061177E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.38D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.85D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.07D-07 Max=6.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.69D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.90D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.36D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921510 0.000016570 0.000241202 2 1 -0.000080287 0.000002722 0.000022922 3 1 -0.000086494 0.000002130 0.000028131 4 6 -0.000757517 -0.000000307 0.000123707 5 1 -0.000057517 -0.000000502 0.000008019 6 6 -0.000757533 -0.000001167 0.000123769 7 1 -0.000057544 0.000000397 0.000008039 8 6 -0.000921203 -0.000018455 0.000241190 9 1 -0.000080231 -0.000002892 0.000022901 10 1 -0.000086467 -0.000002309 0.000028140 11 6 0.001626260 0.000011553 -0.000364628 12 1 0.000179386 -0.000004324 -0.000060281 13 1 0.000097481 -0.000005172 0.000000788 14 6 0.001626319 -0.000008300 -0.000364456 15 1 0.000097473 0.000005363 0.000000815 16 1 0.000179383 0.000004691 -0.000060259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001626319 RMS 0.000425163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000138 at pt 45 Maximum DWI gradient std dev = 0.003978967 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 6.53171 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735111 -1.506949 0.656203 2 1 0 -0.188544 -1.118756 1.504320 3 1 0 -0.753392 -2.586080 0.618690 4 6 0 -1.328331 -0.735319 -0.258632 5 1 0 -1.867146 -1.186334 -1.097580 6 6 0 -1.329802 0.732830 -0.258515 7 1 0 -1.869656 1.182898 -1.097303 8 6 0 -0.737975 1.505503 0.656343 9 1 0 -0.190488 1.118270 1.504306 10 1 0 -0.758420 2.584600 0.619002 11 6 0 1.970702 0.665735 -0.414481 12 1 0 2.364354 1.264592 0.394737 13 1 0 1.568100 1.259852 -1.223919 14 6 0 1.972156 -0.661976 -0.414063 15 1 0 1.570860 -1.257483 -1.223127 16 1 0 2.367118 -1.259458 0.395533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081079 0.000000 3 H 1.079937 1.804559 0.000000 4 C 1.335757 2.134043 2.127338 0.000000 5 H 2.111883 3.097120 2.478975 1.094334 0.000000 6 C 2.491381 2.799720 3.480934 1.468150 2.162396 7 H 3.405474 3.859040 4.289041 2.162396 2.369233 8 C 3.012453 2.812058 4.091785 2.491382 3.405474 9 H 2.812058 2.237027 3.850115 2.799720 3.859039 10 H 4.091785 3.850116 5.170682 3.480934 4.289040 11 C 3.631577 3.395372 4.366055 3.587599 4.315769 12 H 4.166112 3.664534 4.959654 4.249995 5.112693 13 H 4.061383 4.023290 4.855484 3.647163 4.219088 14 C 3.031294 2.925315 3.492473 3.304959 3.934766 15 H 2.985234 3.248648 3.249555 3.099712 3.441033 16 H 3.122984 2.789375 3.398133 3.789327 4.490403 6 7 8 9 10 6 C 0.000000 7 H 1.094334 0.000000 8 C 1.335757 2.111883 0.000000 9 H 2.134043 3.097120 1.081079 0.000000 10 H 2.127337 2.478975 1.079937 1.804560 0.000000 11 C 3.304869 3.934724 3.031304 2.925282 3.492598 12 H 3.788971 4.489955 3.122646 2.789224 3.397710 13 H 3.099612 3.440947 2.985584 3.248983 3.250233 14 C 3.587842 4.316236 3.631603 3.395062 4.366180 15 H 3.647693 4.220005 4.061677 4.023114 4.855985 16 H 4.250201 5.113112 4.165889 3.663921 4.959407 11 12 13 14 15 11 C 0.000000 12 H 1.080937 0.000000 13 H 1.081782 1.803909 0.000000 14 C 1.327712 2.125945 2.124277 0.000000 15 H 2.124277 3.099674 2.517337 1.081782 0.000000 16 H 2.125944 2.524052 3.099674 1.080937 1.803910 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9792921 2.5224703 1.8067347 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.2644896861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000315 0.000000 -0.000027 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.729705357867E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.48D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.90D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.86D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.03D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=9.67D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.88D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.34D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000750912 0.000012777 0.000172568 2 1 -0.000062606 0.000002160 0.000014789 3 1 -0.000069428 0.000001603 0.000020155 4 6 -0.000682039 0.000000930 0.000114321 5 1 -0.000056356 -0.000000487 0.000009980 6 6 -0.000682105 -0.000002257 0.000114415 7 1 -0.000056393 0.000000383 0.000010008 8 6 -0.000750626 -0.000014312 0.000172538 9 1 -0.000062547 -0.000002294 0.000014762 10 1 -0.000069410 -0.000001746 0.000020165 11 6 0.001384625 0.000014632 -0.000285222 12 1 0.000158175 -0.000006596 -0.000059473 13 1 0.000078392 -0.000007454 0.000012747 14 6 0.001384685 -0.000011867 -0.000285068 15 1 0.000078381 0.000007613 0.000012770 16 1 0.000158165 0.000006915 -0.000059455 ------------------------------------------------------------------- Cartesian Forces: Max 0.001384685 RMS 0.000360456 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000119 at pt 45 Maximum DWI gradient std dev = 0.006563573 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 6.79298 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746052 -1.506738 0.658503 2 1 0 -0.198602 -1.118388 1.505968 3 1 0 -0.765309 -2.585889 0.621896 4 6 0 -1.338676 -0.735340 -0.256835 5 1 0 -1.877740 -1.186420 -1.095588 6 6 0 -1.340148 0.732831 -0.256716 7 1 0 -1.880258 1.182964 -1.095305 8 6 0 -0.748911 1.505268 0.658642 9 1 0 -0.200534 1.117881 1.505949 10 1 0 -0.770335 2.584385 0.622210 11 6 0 1.991284 0.665733 -0.418502 12 1 0 2.393875 1.264574 0.386355 13 1 0 1.579511 1.259882 -1.223324 14 6 0 1.992738 -0.661933 -0.418081 15 1 0 1.582271 -1.257493 -1.222528 16 1 0 2.396641 -1.259379 0.387154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081071 0.000000 3 H 1.079944 1.804522 0.000000 4 C 1.335702 2.134003 2.127310 0.000000 5 H 2.111908 3.097132 2.479066 1.094335 0.000000 6 C 2.491234 2.799500 3.480848 1.468172 2.162460 7 H 3.405402 3.858862 4.289073 2.162460 2.369385 8 C 3.012007 2.811472 4.091355 2.491234 3.405402 9 H 2.811472 2.236270 3.849471 2.799500 3.858861 10 H 4.091356 3.849472 5.170276 3.480848 4.289072 11 C 3.656853 3.417934 4.387970 3.616320 4.342610 12 H 4.196829 3.694994 4.986180 4.283140 5.142978 13 H 4.074764 4.033224 4.867543 3.664810 4.237133 14 C 3.061650 2.951658 3.519941 3.336121 3.964177 15 H 3.003580 3.261220 3.267671 3.120439 3.463069 16 H 3.164069 2.829648 3.436955 3.826477 4.524840 6 7 8 9 10 6 C 0.000000 7 H 1.094335 0.000000 8 C 1.335702 2.111908 0.000000 9 H 2.134003 3.097132 1.081071 0.000000 10 H 2.127310 2.479066 1.079944 1.804523 0.000000 11 C 3.336033 3.964143 3.061654 2.951612 3.520062 12 H 3.826124 4.524400 3.163729 2.829482 3.436532 13 H 3.120341 3.462991 3.003924 3.261542 3.268345 14 C 3.616564 4.343084 3.656875 3.417612 4.388092 15 H 3.665340 4.238057 4.075054 4.033036 4.868042 16 H 4.283347 5.143403 4.196603 3.694372 4.985931 11 12 13 14 15 11 C 0.000000 12 H 1.080964 0.000000 13 H 1.081808 1.803961 0.000000 14 C 1.327667 2.125901 2.124276 0.000000 15 H 2.124276 3.099681 2.517377 1.081808 0.000000 16 H 2.125901 2.523955 3.099681 1.080964 1.803962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9799956 2.4777766 1.7838010 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.9911868504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000340 0.000000 -0.000034 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.727829031603E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.56D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.82D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.99D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.87D-08 Max=1.21D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000608403 0.000008358 0.000115895 2 1 -0.000047636 0.000001384 0.000007670 3 1 -0.000055684 0.000001090 0.000013762 4 6 -0.000612895 0.000001472 0.000105456 5 1 -0.000054692 -0.000000343 0.000011662 6 6 -0.000613000 -0.000002661 0.000105579 7 1 -0.000054741 0.000000241 0.000011701 8 6 -0.000608138 -0.000009603 0.000115850 9 1 -0.000047572 -0.000001484 0.000007631 10 1 -0.000055673 -0.000001207 0.000013776 11 6 0.001177555 0.000019599 -0.000218664 12 1 0.000138902 -0.000010198 -0.000062609 13 1 0.000062745 -0.000011013 0.000026697 14 6 0.001177622 -0.000017251 -0.000218525 15 1 0.000062727 0.000011149 0.000026716 16 1 0.000138883 0.000010469 -0.000062596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177622 RMS 0.000305643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 45 Maximum DWI gradient std dev = 0.011455610 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 7.05423 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756435 -1.506564 0.660215 2 1 0 -0.207345 -1.118099 1.506564 3 1 0 -0.776532 -2.585734 0.624375 4 6 0 -1.349571 -0.735359 -0.254884 5 1 0 -1.889774 -1.186491 -1.092880 6 6 0 -1.351046 0.732829 -0.254763 7 1 0 -1.892305 1.183013 -1.092587 8 6 0 -0.759290 1.505074 0.660353 9 1 0 -0.209261 1.117572 1.506535 10 1 0 -0.781556 2.584207 0.624692 11 6 0 2.011810 0.665734 -0.422070 12 1 0 2.425463 1.264564 0.377215 13 1 0 1.588860 1.259897 -1.221121 14 6 0 2.013265 -0.661893 -0.421647 15 1 0 1.591621 -1.257490 -1.220321 16 1 0 2.428229 -1.259305 0.378018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081069 0.000000 3 H 1.079951 1.804489 0.000000 4 C 1.335655 2.133980 2.127289 0.000000 5 H 2.111930 3.097152 2.479144 1.094338 0.000000 6 C 2.491110 2.799332 3.480777 1.468189 2.162512 7 H 3.405340 3.858730 4.289098 2.162512 2.369506 8 C 3.011640 2.811005 4.091002 2.491111 3.405340 9 H 2.811005 2.235672 3.848958 2.799332 3.858729 10 H 4.091002 3.848959 5.169943 3.480777 4.289098 11 C 3.681495 3.438944 4.409302 3.645531 4.370708 12 H 4.228915 3.726150 5.013846 4.318579 5.175917 13 H 4.085724 4.039985 4.877480 3.680902 4.254663 14 C 3.091138 2.976109 3.546588 3.367770 3.994930 15 H 3.018579 3.269802 3.282572 3.139315 3.484450 16 H 3.206690 2.870506 3.477154 3.866117 4.562236 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.335655 2.111930 0.000000 9 H 2.133980 3.097152 1.081070 0.000000 10 H 2.127289 2.479144 1.079951 1.804490 0.000000 11 C 3.367684 3.994907 3.091136 2.976043 3.546708 12 H 3.865768 4.561808 3.206347 2.870321 3.476733 13 H 3.139219 3.484386 3.018918 3.270108 3.283245 14 C 3.645777 4.371191 3.681512 3.438605 4.409423 15 H 3.681435 4.255597 4.086009 4.039782 4.877978 16 H 4.318789 5.176352 4.228685 3.725514 5.013597 11 12 13 14 15 11 C 0.000000 12 H 1.081000 0.000000 13 H 1.081849 1.804052 0.000000 14 C 1.327629 2.125871 2.124278 0.000000 15 H 2.124277 3.099705 2.517388 1.081849 0.000000 16 H 2.125870 2.523871 3.099704 1.081000 1.804052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9816030 2.4344882 1.7611440 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.7248788499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000363 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000079 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.726229891835E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.34D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.63D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.87D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.96D-07 Max=6.06D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.85D-08 Max=1.18D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.29D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000489912 0.000005291 0.000069076 2 1 -0.000035266 0.000000644 0.000001248 3 1 -0.000044534 0.000000732 0.000008732 4 6 -0.000550551 0.000001189 0.000097241 5 1 -0.000052561 -0.000000104 0.000013337 6 6 -0.000550708 -0.000002252 0.000097396 7 1 -0.000052620 0.000000003 0.000013394 8 6 -0.000489657 -0.000006299 0.000069012 9 1 -0.000035196 -0.000000717 0.000001193 10 1 -0.000044532 -0.000000826 0.000008748 11 6 0.001001142 0.000027614 -0.000162956 12 1 0.000120366 -0.000015917 -0.000071060 13 1 0.000051253 -0.000016613 0.000044255 14 6 0.001001221 -0.000025620 -0.000162829 15 1 0.000051221 0.000016737 0.000044266 16 1 0.000120334 0.000016138 -0.000071051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001221 RMS 0.000259636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000105 at pt 39 Maximum DWI gradient std dev = 0.020486356 at pt 13 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26123 NET REACTION COORDINATE UP TO THIS POINT = 7.31546 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766165 -1.506430 0.661277 2 1 0 -0.214553 -1.117887 1.505955 3 1 0 -0.787007 -2.585615 0.626095 4 6 0 -1.360996 -0.735376 -0.252792 5 1 0 -1.903323 -1.186547 -1.089402 6 6 0 -1.362475 0.732824 -0.252667 7 1 0 -1.905873 1.183044 -1.089094 8 6 0 -0.769013 1.504920 0.661413 9 1 0 -0.216448 1.117344 1.505913 10 1 0 -0.792032 2.584067 0.626416 11 6 0 2.032168 0.665738 -0.425114 12 1 0 2.459507 1.264565 0.367009 13 1 0 1.595506 1.259892 -1.216846 14 6 0 2.033623 -0.661857 -0.424689 15 1 0 1.598267 -1.257473 -1.216041 16 1 0 2.462274 -1.259237 0.367817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081074 0.000000 3 H 1.079960 1.804462 0.000000 4 C 1.335616 2.133972 2.127273 0.000000 5 H 2.111949 3.097181 2.479210 1.094344 0.000000 6 C 2.491012 2.799215 3.480722 1.468202 2.162551 7 H 3.405291 3.858642 4.289117 2.162551 2.369593 8 C 3.011351 2.810656 4.090727 2.491012 3.405291 9 H 2.810656 2.235232 3.848574 2.799215 3.858642 10 H 4.090727 3.848575 5.169684 3.480723 4.289117 11 C 3.705297 3.458049 4.429909 3.675103 4.400037 12 H 4.262624 3.758174 5.042902 4.356622 5.211848 13 H 4.093577 4.042745 4.884744 3.694780 4.271195 14 C 3.119525 2.998274 3.572247 3.399764 4.026995 15 H 3.029329 3.273386 3.293472 3.155577 3.504596 16 H 3.251160 2.912171 3.519064 3.908577 4.602956 6 7 8 9 10 6 C 0.000000 7 H 1.094344 0.000000 8 C 1.335616 2.111949 0.000000 9 H 2.133971 3.097181 1.081074 0.000000 10 H 2.127273 2.479210 1.079960 1.804463 0.000000 11 C 3.399683 4.026989 3.119517 2.998181 3.572367 12 H 3.908234 4.602545 3.250813 2.911960 3.518647 13 H 3.155486 3.504551 3.029661 3.273669 3.294145 14 C 3.675352 4.400537 3.705308 3.457687 4.430030 15 H 3.695317 4.272146 4.093856 4.042521 4.885243 16 H 4.356835 5.212296 4.262391 3.757519 5.042654 11 12 13 14 15 11 C 0.000000 12 H 1.081051 0.000000 13 H 1.081911 1.804194 0.000000 14 C 1.327596 2.125855 2.124283 0.000000 15 H 2.124283 3.099751 2.517367 1.081911 0.000000 16 H 2.125855 2.523803 3.099750 1.081050 1.804194 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9842468 2.3928028 1.7388776 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.4675113449 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000384 0.000000 -0.000044 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.724859229806E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.97D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.93D-07 Max=6.05D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=9.54D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.84D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.28D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392147 0.000004295 0.000030044 2 1 -0.000025369 -0.000000023 -0.000004816 3 1 -0.000035478 0.000000564 0.000004807 4 6 -0.000495077 -0.000000065 0.000090106 5 1 -0.000049982 0.000000250 0.000015298 6 6 -0.000495287 -0.000000877 0.000090304 7 1 -0.000050047 -0.000000353 0.000015377 8 6 -0.000391892 -0.000005113 0.000029954 9 1 -0.000025300 -0.000000024 -0.000004893 10 1 -0.000035480 -0.000000641 0.000004825 11 6 0.000851993 0.000040366 -0.000116372 12 1 0.000100836 -0.000024893 -0.000086831 13 1 0.000045200 -0.000025376 0.000067636 14 6 0.000852095 -0.000038673 -0.000116253 15 1 0.000045150 0.000025504 0.000067641 16 1 0.000100784 0.000025058 -0.000086829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000852095 RMS 0.000221669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000109 at pt 45 Maximum DWI gradient std dev = 0.036665406 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 7.57666 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775125 -1.506328 0.661624 2 1 0 -0.220013 -1.117735 1.503997 3 1 0 -0.796650 -2.585528 0.627026 4 6 0 -1.372897 -0.735393 -0.250578 5 1 0 -1.918409 -1.186591 -1.085110 6 6 0 -1.374383 0.732818 -0.250447 7 1 0 -1.920986 1.183059 -1.084782 8 6 0 -0.777967 1.504799 0.661757 9 1 0 -0.221880 1.117180 1.503937 10 1 0 -0.801677 2.583959 0.627352 11 6 0 2.052198 0.665744 -0.427553 12 1 0 2.496367 1.264577 0.355348 13 1 0 1.598742 1.259865 -1.209938 14 6 0 2.053653 -0.661822 -0.427126 15 1 0 1.601503 -1.257440 -1.209129 16 1 0 2.499135 -1.259175 0.356160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081086 0.000000 3 H 1.079969 1.804440 0.000000 4 C 1.335584 2.133978 2.127263 0.000000 5 H 2.111968 3.097220 2.479270 1.094353 0.000000 6 C 2.490935 2.799141 3.480682 1.468211 2.162581 7 H 3.405251 3.858594 4.289134 2.162581 2.369652 8 C 3.011129 2.810403 4.090517 2.490935 3.405251 9 H 2.810403 2.234916 3.848295 2.799141 3.858593 10 H 4.090517 3.848296 5.169489 3.480682 4.289134 11 C 3.727997 3.474856 4.449589 3.704832 4.430491 12 H 4.298183 3.791243 5.073566 4.397525 5.251037 13 H 4.097537 4.040581 4.888700 3.705680 4.286150 14 C 3.146514 3.017723 3.596680 3.431884 4.060247 15 H 3.034802 3.270855 3.299457 3.168345 3.522809 16 H 3.297752 2.954877 3.562973 3.954126 4.647281 6 7 8 9 10 6 C 0.000000 7 H 1.094353 0.000000 8 C 1.335584 2.111968 0.000000 9 H 2.133978 3.097220 1.081087 0.000000 10 H 2.127263 2.479270 1.079969 1.804441 0.000000 11 C 3.431810 4.060265 3.146497 3.017595 3.596801 12 H 3.953790 4.646894 3.297401 2.954632 3.562562 13 H 3.168260 3.522789 3.035124 3.271107 3.300132 14 C 3.705087 4.431011 3.728001 3.474465 4.449712 15 H 3.706223 4.287123 4.097811 4.040331 4.889201 16 H 4.397743 5.251504 4.297946 3.790564 5.073321 11 12 13 14 15 11 C 0.000000 12 H 1.081120 0.000000 13 H 1.082002 1.804404 0.000000 14 C 1.327567 2.125859 2.124294 0.000000 15 H 2.124293 3.099829 2.517307 1.082002 0.000000 16 H 2.125858 2.523754 3.099828 1.081120 1.804404 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9880944 2.3529889 1.7171601 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.2217141633 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000401 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000151 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.723672729473E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.88D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.90D-07 Max=6.04D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.83D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.26D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312461 0.000005459 -0.000003039 2 1 -0.000017830 -0.000000680 -0.000010827 3 1 -0.000028146 0.000000579 0.000001740 4 6 -0.000446310 -0.000002463 0.000084570 5 1 -0.000046951 0.000000763 0.000017797 6 6 -0.000446576 0.000001636 0.000084818 7 1 -0.000047020 -0.000000869 0.000017908 8 6 -0.000312197 -0.000006132 -0.000003164 9 1 -0.000017762 0.000000656 -0.000010938 10 1 -0.000028154 -0.000000644 0.000001763 11 6 0.000727203 0.000060012 -0.000077470 12 1 0.000077922 -0.000038589 -0.000112386 13 1 0.000046588 -0.000038738 0.000099491 14 6 0.000727344 -0.000058569 -0.000077354 15 1 0.000046508 0.000038893 0.000099485 16 1 0.000077841 0.000038683 -0.000112394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727344 RMS 0.000191489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000114 at pt 47 Maximum DWI gradient std dev = 0.064406513 at pt 18 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26116 NET REACTION COORDINATE UP TO THIS POINT = 7.83781 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783196 -1.506251 0.661204 2 1 0 -0.223555 -1.117626 1.500587 3 1 0 -0.805362 -2.585464 0.627144 4 6 0 -1.385175 -0.735408 -0.248268 5 1 0 -1.934966 -1.186626 -1.079993 6 6 0 -1.386669 0.732809 -0.248131 7 1 0 -1.937580 1.183063 -1.079637 8 6 0 -0.786030 1.504705 0.661334 9 1 0 -0.225384 1.117063 1.500502 10 1 0 -0.810395 2.583877 0.627478 11 6 0 2.071686 0.665751 -0.429313 12 1 0 2.536260 1.264602 0.341776 13 1 0 1.597905 1.259813 -1.199784 14 6 0 2.073142 -0.661791 -0.428883 15 1 0 1.600667 -1.257389 -1.198970 16 1 0 2.539029 -1.259121 0.342592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081107 0.000000 3 H 1.079978 1.804425 0.000000 4 C 1.335559 2.133998 2.127260 0.000000 5 H 2.111989 3.097270 2.479328 1.094364 0.000000 6 C 2.490875 2.799100 3.480655 1.468218 2.162604 7 H 3.405222 3.858576 4.289150 2.162604 2.369690 8 C 3.010957 2.810222 4.090358 2.490875 3.405222 9 H 2.810222 2.234690 3.848094 2.799100 3.858575 10 H 4.090357 3.848094 5.169344 3.480655 4.289150 11 C 3.749290 3.488994 4.468099 3.734423 4.461832 12 H 4.335718 3.825498 5.105965 4.441379 5.293563 13 H 4.096831 4.032609 4.888713 3.712823 4.298906 14 C 3.171761 3.034049 3.619599 3.463813 4.094426 15 H 3.033971 3.261124 3.299614 3.176720 3.538342 16 H 3.346605 2.998807 3.609031 4.002845 4.695278 6 7 8 9 10 6 C 0.000000 7 H 1.094364 0.000000 8 C 1.335559 2.111990 0.000000 9 H 2.133998 3.097270 1.081107 0.000000 10 H 2.127260 2.479328 1.079978 1.804426 0.000000 11 C 3.463748 4.094478 3.171734 3.033875 3.619725 12 H 4.002521 4.694924 3.346249 2.998516 3.608631 13 H 3.176643 3.538358 3.034284 3.261335 3.300294 14 C 3.734686 4.462382 3.749286 3.488563 4.468226 15 H 3.713376 4.299911 4.097098 4.032323 4.889218 16 H 4.441604 5.294055 4.335476 3.824786 5.105726 11 12 13 14 15 11 C 0.000000 12 H 1.081216 0.000000 13 H 1.082129 1.804699 0.000000 14 C 1.327543 2.125884 2.124312 0.000000 15 H 2.124311 3.099947 2.517203 1.082129 0.000000 16 H 2.125883 2.523725 3.099946 1.081216 1.804700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9933115 2.3153788 1.6961908 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9906830188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000415 0.000000 -0.000046 Rot= 1.000000 0.000000 -0.000193 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.722629717892E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.30D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.87D-07 Max=6.03D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.45D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.82D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.24D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248666 0.000008574 -0.000031561 2 1 -0.000012490 -0.000001386 -0.000016952 3 1 -0.000022266 0.000000746 -0.000000672 4 6 -0.000403985 -0.000006024 0.000080963 5 1 -0.000043496 0.000001457 0.000020964 6 6 -0.000404317 0.000005314 0.000081283 7 1 -0.000043563 -0.000001571 0.000021127 8 6 -0.000248380 -0.000009145 -0.000031735 9 1 -0.000012430 0.000001385 -0.000017116 10 1 -0.000022278 -0.000000802 -0.000000641 11 6 0.000624260 0.000088623 -0.000045103 12 1 0.000048755 -0.000058405 -0.000149781 13 1 0.000057944 -0.000058086 0.000142014 14 6 0.000624459 -0.000087385 -0.000044983 15 1 0.000057821 0.000058297 0.000141995 16 1 0.000048632 0.000058407 -0.000149801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624459 RMS 0.000169656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000140 at pt 63 Maximum DWI gradient std dev = 0.106086368 at pt 27 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26112 NET REACTION COORDINATE UP TO THIS POINT = 8.09893 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790280 -1.506192 0.660000 2 1 0 -0.225111 -1.117548 1.495699 3 1 0 -0.813060 -2.585418 0.626452 4 6 0 -1.397676 -0.735423 -0.245898 5 1 0 -1.952797 -1.186654 -1.074085 6 6 0 -1.399183 0.732800 -0.245751 7 1 0 -1.955463 1.183057 -1.073691 8 6 0 -0.793104 1.504632 0.660124 9 1 0 -0.226891 1.116980 1.495578 10 1 0 -0.818102 2.583816 0.626795 11 6 0 2.090396 0.665759 -0.430344 12 1 0 2.579118 1.264639 0.325823 13 1 0 1.592572 1.259732 -1.185812 14 6 0 2.091852 -0.661762 -0.429912 15 1 0 1.595334 -1.257316 -1.184995 16 1 0 2.581887 -1.259076 0.326644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081135 0.000000 3 H 1.079988 1.804415 0.000000 4 C 1.335539 2.134031 2.127264 0.000000 5 H 2.112013 3.097332 2.479389 1.094377 0.000000 6 C 2.490829 2.799085 3.480639 1.468224 2.162621 7 H 3.405201 3.858583 4.289169 2.162622 2.369713 8 C 3.010825 2.810094 4.090237 2.490829 3.405201 9 H 2.810094 2.234529 3.847951 2.799085 3.858582 10 H 4.090237 3.847951 5.169236 3.480639 4.289169 11 C 3.768888 3.500200 4.485201 3.763507 4.493690 12 H 4.375160 3.860975 5.140058 4.487985 5.339180 13 H 4.090885 4.018201 4.884317 3.715598 4.308936 14 C 3.194942 3.046972 3.640724 3.495153 4.129123 15 H 3.026070 3.243405 3.293260 3.179997 3.550567 16 H 3.397603 3.044004 3.657149 4.054496 4.746646 6 7 8 9 10 6 C 0.000000 7 H 1.094378 0.000000 8 C 1.335540 2.112014 0.000000 9 H 2.134031 3.097332 1.081135 0.000000 10 H 2.127264 2.479389 1.079988 1.804417 0.000000 11 C 3.495102 4.129221 3.194902 3.046735 3.640858 12 H 4.054187 4.746338 3.397240 3.043652 3.656763 13 H 3.179933 3.550634 3.026369 3.243559 3.293948 14 C 3.763781 4.494282 3.768874 3.499715 4.485336 15 H 3.716164 4.309984 4.091143 4.017867 4.884829 16 H 4.488221 5.339709 4.374912 3.860218 5.139828 11 12 13 14 15 11 C 0.000000 12 H 1.081339 0.000000 13 H 1.082296 1.805087 0.000000 14 C 1.327522 2.125932 2.124336 0.000000 15 H 2.124336 3.100107 2.517049 1.082296 0.000000 16 H 2.125931 2.523717 3.100106 1.081339 1.805088 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0000165 2.2803107 1.6761842 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7777132160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000422 0.000000 -0.000045 Rot= 1.000000 0.000000 -0.000236 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.721693132331E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.80D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.84D-07 Max=6.01D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.40D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.81D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198822 0.000013150 -0.000056266 2 1 -0.000009089 -0.000002147 -0.000023088 3 1 -0.000017624 0.000001019 -0.000002576 4 6 -0.000367799 -0.000010525 0.000079248 5 1 -0.000039733 0.000002298 0.000024681 6 6 -0.000368210 0.000009940 0.000079668 7 1 -0.000039789 -0.000002428 0.000024919 8 6 -0.000198501 -0.000013665 -0.000056506 9 1 -0.000009045 0.000002173 -0.000023329 10 1 -0.000017640 -0.000001072 -0.000002536 11 6 0.000540871 0.000126876 -0.000018427 12 1 0.000010887 -0.000084796 -0.000198818 13 1 0.000081409 -0.000083869 0.000195108 14 6 0.000541148 -0.000125803 -0.000018296 15 1 0.000081230 0.000084170 0.000195072 16 1 0.000010707 0.000084677 -0.000198854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541148 RMS 0.000157503 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000239 at pt 17 Maximum DWI gradient std dev = 0.169557745 at pt 187 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26110 NET REACTION COORDINATE UP TO THIS POINT = 8.36003 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796345 -1.506147 0.658048 2 1 0 -0.224780 -1.117493 1.489427 3 1 0 -0.819719 -2.585387 0.624998 4 6 0 -1.410215 -0.735438 -0.243505 5 1 0 -1.971581 -1.186678 -1.067485 6 6 0 -1.411739 0.732790 -0.243343 7 1 0 -1.974317 1.183044 -1.067038 8 6 0 -0.799156 1.504575 0.658165 9 1 0 -0.226493 1.116925 1.489257 10 1 0 -0.824774 2.583771 0.625354 11 6 0 2.108124 0.665768 -0.430650 12 1 0 2.624483 1.264689 0.307099 13 1 0 1.582778 1.259621 -1.167639 14 6 0 2.109580 -0.661735 -0.430217 15 1 0 1.585540 -1.257220 -1.166818 16 1 0 2.627252 -1.259039 0.307923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081170 0.000000 3 H 1.079999 1.804411 0.000000 4 C 1.335525 2.134074 2.127274 0.000000 5 H 2.112039 3.097402 2.479451 1.094393 0.000000 6 C 2.490795 2.799091 3.480633 1.468229 2.162636 7 H 3.405186 3.858609 4.289191 2.162636 2.369724 8 C 3.010724 2.810008 4.090148 2.490795 3.405186 9 H 2.810009 2.234419 3.847853 2.799091 3.858608 10 H 4.090148 3.847853 5.169161 3.480633 4.289191 11 C 3.786610 3.508441 4.500741 3.791716 4.525606 12 H 4.416193 3.897562 5.175584 4.536789 5.387253 13 H 4.079563 3.997241 4.875410 3.713797 4.316003 14 C 3.215859 3.056466 3.659878 3.525514 4.163839 15 H 3.010893 3.217517 3.280229 3.177941 3.559207 16 H 3.450313 3.090320 3.706932 4.108451 4.800651 6 7 8 9 10 6 C 0.000000 7 H 1.094393 0.000000 8 C 1.335525 2.112040 0.000000 9 H 2.134074 3.097403 1.081171 0.000000 10 H 2.127274 2.479451 1.079999 1.804413 0.000000 11 C 3.525481 4.164000 3.215804 3.056145 3.660023 12 H 4.108162 4.800405 3.449941 3.089886 3.706567 13 H 3.177894 3.559342 3.011174 3.217595 3.280930 14 C 3.792007 4.526254 3.786584 3.507884 4.500886 15 H 3.714381 4.317109 4.079810 3.996844 4.875931 16 H 4.537040 5.387832 4.415937 3.896744 5.175368 11 12 13 14 15 11 C 0.000000 12 H 1.081483 0.000000 13 H 1.082498 1.805554 0.000000 14 C 1.327504 2.125998 2.124364 0.000000 15 H 2.124364 3.100300 2.516843 1.082498 0.000000 16 H 2.125998 2.523729 3.100300 1.081483 1.805555 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0082325 2.2480140 1.6573130 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5852875751 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000422 0.000000 -0.000041 Rot= 1.000000 0.000000 -0.000276 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720830493923E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.89D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.82D-07 Max=5.99D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.35D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.80D-08 Max=1.07D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.22D-09 Max=1.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161073 0.000018348 -0.000077136 2 1 -0.000007221 -0.000002895 -0.000028787 3 1 -0.000014041 0.000001330 -0.000004072 4 6 -0.000337386 -0.000015367 0.000078900 5 1 -0.000035900 0.000003182 0.000028511 6 6 -0.000337899 0.000014918 0.000079461 7 1 -0.000035947 -0.000003337 0.000028858 8 6 -0.000160698 -0.000018851 -0.000077474 9 1 -0.000007195 0.000002951 -0.000029140 10 1 -0.000014068 -0.000001382 -0.000004014 11 6 0.000474807 0.000172448 0.000003108 12 1 -0.000036137 -0.000116180 -0.000255107 13 1 0.000117109 -0.000114528 0.000254427 14 6 0.000475173 -0.000171504 0.000003259 15 1 0.000116861 0.000114949 0.000254371 16 1 -0.000036384 0.000115917 -0.000255165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475173 RMS 0.000155804 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000391 at pt 19 Maximum DWI gradient std dev = 0.248271017 at pt 182 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26111 NET REACTION COORDINATE UP TO THIS POINT = 8.62114 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801459 -1.506115 0.655452 2 1 0 -0.222851 -1.117459 1.481993 3 1 0 -0.825406 -2.585369 0.622884 4 6 0 -1.422617 -0.735453 -0.241119 5 1 0 -1.990923 -1.186698 -1.060346 6 6 0 -1.424166 0.732781 -0.240939 7 1 0 -1.993758 1.183027 -1.059824 8 6 0 -0.804254 1.504533 0.655557 9 1 0 -0.224470 1.116894 1.481755 10 1 0 -0.830482 2.583741 0.623258 11 6 0 2.124779 0.665776 -0.430304 12 1 0 2.671546 1.264748 0.285381 13 1 0 1.569143 1.259481 -1.145190 14 6 0 2.126235 -0.661711 -0.429869 15 1 0 1.571904 -1.257101 -1.144366 16 1 0 2.674314 -1.259011 0.286209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081209 0.000000 3 H 1.080010 1.804412 0.000000 4 C 1.335514 2.134124 2.127287 0.000000 5 H 2.112064 3.097478 2.479511 1.094408 0.000000 6 C 2.490770 2.799114 3.480635 1.468234 2.162647 7 H 3.405177 3.858651 4.289214 2.162647 2.369727 8 C 3.010649 2.809958 4.090087 2.490770 3.405177 9 H 2.809959 2.234353 3.847796 2.799114 3.858649 10 H 4.090086 3.847795 5.169112 3.480635 4.289215 11 C 3.802479 3.513997 4.514725 3.818802 4.557150 12 H 4.458296 3.935012 5.212099 4.586957 5.436837 13 H 4.063323 3.970287 4.862389 3.707793 4.320309 14 C 3.234553 3.062862 3.677082 3.554632 4.198107 15 H 2.989014 3.184086 3.261067 3.170982 3.564513 16 H 3.504055 3.137435 3.757741 4.163776 4.856221 6 7 8 9 10 6 C 0.000000 7 H 1.094409 0.000000 8 C 1.335514 2.112065 0.000000 9 H 2.134125 3.097480 1.081211 0.000000 10 H 2.127287 2.479512 1.080010 1.804414 0.000000 11 C 3.554625 4.198356 3.234477 3.062425 3.677247 12 H 4.163515 4.856060 3.503671 3.136890 3.757406 13 H 3.170960 3.564744 2.989273 3.184057 3.261789 14 C 3.819116 4.557877 3.802437 3.513339 4.514887 15 H 3.708402 4.321495 4.063554 3.969801 4.862923 16 H 4.587228 5.437486 4.458030 3.934108 5.211904 11 12 13 14 15 11 C 0.000000 12 H 1.081632 0.000000 13 H 1.082718 1.806060 0.000000 14 C 1.327488 2.126074 2.124386 0.000000 15 H 2.124386 3.100502 2.516585 1.082718 0.000000 16 H 2.126073 2.523761 3.100502 1.081631 1.806061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0178580 2.2184802 1.6396378 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.4140082223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000416 0.000000 -0.000038 Rot= 1.000000 0.000000 -0.000310 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.720015741132E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.79D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.79D-08 Max=1.05D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133620 0.000023123 -0.000093562 2 1 -0.000006387 -0.000003517 -0.000033381 3 1 -0.000011374 0.000001604 -0.000005211 4 6 -0.000312233 -0.000019737 0.000079073 5 1 -0.000032315 0.000003956 0.000031803 6 6 -0.000312872 0.000019457 0.000079833 7 1 -0.000032325 -0.000004153 0.000032304 8 6 -0.000133183 -0.000023672 -0.000094028 9 1 -0.000006408 0.000003614 -0.000033890 10 1 -0.000011400 -0.000001661 -0.000005136 11 6 0.000423810 0.000219706 0.000019767 12 1 -0.000089586 -0.000148745 -0.000310130 13 1 0.000161920 -0.000146252 0.000311449 14 6 0.000424270 -0.000218861 0.000019938 15 1 0.000161605 0.000146818 0.000311377 16 1 -0.000089902 0.000148320 -0.000310205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424270 RMS 0.000162556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 19 Maximum DWI gradient std dev = 0.333086514 at pt 86 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 8.88229 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805801 -1.506094 0.652361 2 1 0 -0.219760 -1.117445 1.473708 3 1 0 -0.830293 -2.585362 0.620256 4 6 0 -1.434774 -0.735467 -0.238761 5 1 0 -2.010454 -1.186716 -1.052842 6 6 0 -1.436355 0.732771 -0.238555 7 1 0 -2.013416 1.183006 -1.052222 8 6 0 -0.808574 1.504503 0.652451 9 1 0 -0.221260 1.116886 1.473380 10 1 0 -0.835395 2.583724 0.620652 11 6 0 2.140436 0.665785 -0.429439 12 1 0 2.719327 1.264814 0.260677 13 1 0 1.552799 1.259317 -1.118749 14 6 0 2.141891 -0.661688 -0.429002 15 1 0 1.555558 -1.256961 -1.117921 16 1 0 2.722093 -1.258992 0.261509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081251 0.000000 3 H 1.080023 1.804415 0.000000 4 C 1.335504 2.134178 2.127303 0.000000 5 H 2.112086 3.097554 2.479566 1.094423 0.000000 6 C 2.490753 2.799152 3.480643 1.468240 2.162657 7 H 3.405172 3.858704 4.289238 2.162657 2.369723 8 C 3.010598 2.809942 4.090049 2.490753 3.405172 9 H 2.809944 2.234331 3.847776 2.799152 3.858703 10 H 4.090049 3.847774 5.169089 3.480643 4.289238 11 C 3.816760 3.517443 4.527366 3.844735 4.588058 12 H 4.500875 3.973013 5.249091 4.637576 5.486908 13 H 4.043182 3.938502 4.846114 3.698531 4.322521 14 C 3.251347 3.066825 3.692606 3.582481 4.231643 15 H 2.961753 3.144481 3.237004 3.160215 3.567297 16 H 3.558070 3.184959 3.808859 4.219466 4.912204 6 7 8 9 10 6 C 0.000000 7 H 1.094424 0.000000 8 C 1.335504 2.112088 0.000000 9 H 2.134179 3.097557 1.081253 0.000000 10 H 2.127303 2.479567 1.080023 1.804417 0.000000 11 C 3.582508 4.232005 3.251245 3.066239 3.692798 12 H 4.219241 4.912154 3.557671 3.184271 3.808564 13 H 3.160227 3.567652 2.961984 3.144313 3.237753 14 C 3.845079 4.588886 3.816696 3.516655 4.527550 15 H 3.699171 4.323810 4.043392 3.937902 4.846665 16 H 4.637875 5.487649 4.500595 3.971996 5.248921 11 12 13 14 15 11 C 0.000000 12 H 1.081763 0.000000 13 H 1.082935 1.806554 0.000000 14 C 1.327473 2.126147 2.124392 0.000000 15 H 2.124392 3.100684 2.516280 1.082935 0.000000 16 H 2.126146 2.523807 3.100684 1.081763 1.806554 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0286743 2.1913960 1.6230631 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2619581634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000406 0.000000 -0.000035 Rot= 1.000000 0.000000 -0.000334 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719231209761E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.76D-07 Max=5.95D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.78D-08 Max=1.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.20D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114906 0.000026625 -0.000104720 2 1 -0.000006178 -0.000003920 -0.000036303 3 1 -0.000009506 0.000001784 -0.000006003 4 6 -0.000291511 -0.000022959 0.000078946 5 1 -0.000029189 0.000004497 0.000034003 6 6 -0.000292290 0.000022849 0.000079934 7 1 -0.000029170 -0.000004739 0.000034676 8 6 -0.000114395 -0.000027247 -0.000105341 9 1 -0.000006239 0.000004057 -0.000036982 10 1 -0.000009538 -0.000001848 -0.000005905 11 6 0.000385654 0.000261631 0.000031592 12 1 -0.000144111 -0.000177734 -0.000354302 13 1 0.000210026 -0.000174295 0.000356546 14 6 0.000386188 -0.000260859 0.000031787 15 1 0.000209651 0.000175004 0.000356463 16 1 -0.000144487 0.000177153 -0.000354391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386188 RMS 0.000172990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000715 at pt 19 Maximum DWI gradient std dev = 0.420110836 at pt 88 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805750 -1.506092 0.652413 2 1 0 -0.220041 -1.117443 1.473948 3 1 0 -0.830215 -2.585361 0.620297 4 6 0 -1.434408 -0.735468 -0.238885 5 1 0 -2.009783 -1.186717 -1.053133 6 6 0 -1.435989 0.732772 -0.238680 7 1 0 -2.012741 1.183009 -1.052515 8 6 0 -0.808525 1.504501 0.652504 9 1 0 -0.221545 1.116883 1.473621 10 1 0 -0.835317 2.583723 0.620693 11 6 0 2.140046 0.665785 -0.429375 12 1 0 2.719899 1.264805 0.258730 13 1 0 1.551448 1.259296 -1.116687 14 6 0 2.141501 -0.661689 -0.428938 15 1 0 1.554207 -1.256941 -1.115860 16 1 0 2.722666 -1.258983 0.259561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081214 0.000000 3 H 1.080024 1.804388 0.000000 4 C 1.335472 2.134102 2.127286 0.000000 5 H 2.112009 3.097437 2.479506 1.094387 0.000000 6 C 2.490735 2.799093 3.480634 1.468241 2.162641 7 H 3.405124 3.858610 4.289205 2.162640 2.369728 8 C 3.010594 2.809924 4.090046 2.490735 3.405125 9 H 2.809925 2.234327 3.847759 2.799093 3.858609 10 H 4.090045 3.847758 5.169086 3.480634 4.289206 11 C 3.816416 3.517464 4.527053 3.844024 4.587147 12 H 4.501451 3.974306 5.249554 4.637562 5.486423 13 H 4.041469 3.936808 4.844669 3.696614 4.320809 14 C 3.250942 3.066850 3.692222 3.581716 4.230654 15 H 2.959436 3.142375 3.234874 3.157981 3.565234 16 H 3.558808 3.186580 3.809511 4.219453 4.911666 6 7 8 9 10 6 C 0.000000 7 H 1.094387 0.000000 8 C 1.335472 2.112009 0.000000 9 H 2.134102 3.097438 1.081215 0.000000 10 H 2.127286 2.479506 1.080024 1.804390 0.000000 11 C 3.581742 4.231012 3.250842 3.066268 3.692413 12 H 4.219228 4.911613 3.558411 3.185897 3.809216 13 H 3.157991 3.565584 2.959668 3.142210 3.235622 14 C 3.844367 4.587972 3.816352 3.516680 4.527237 15 H 3.697252 4.322093 4.041679 3.936210 4.845218 16 H 4.637860 5.487162 4.501172 3.973293 5.249385 11 12 13 14 15 11 C 0.000000 12 H 1.080992 0.000000 13 H 1.082174 1.804738 0.000000 14 C 1.327475 2.125749 2.123992 0.000000 15 H 2.123992 3.099602 2.516238 1.082174 0.000000 16 H 2.125749 2.523789 3.099602 1.080992 1.804739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0288804 2.1921726 1.6234585 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.2732631898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000013 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.719216365563E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104228 0.000000426 -0.000083505 2 1 0.000007184 -0.000000014 -0.000018349 3 1 -0.000009867 0.000000003 -0.000006062 4 6 -0.000306045 -0.000000428 0.000059181 5 1 -0.000041590 -0.000000021 0.000016255 6 6 -0.000306970 -0.000000174 0.000059911 7 1 -0.000041897 -0.000000061 0.000016497 8 6 -0.000103631 -0.000000641 -0.000083936 9 1 0.000007470 0.000000027 -0.000018571 10 1 -0.000009933 -0.000000023 -0.000006006 11 6 0.000389116 0.000000707 0.000027683 12 1 0.000103251 -0.000000268 -0.000059053 13 1 -0.000037598 -0.000000795 0.000063629 14 6 0.000389096 0.000000068 0.000027734 15 1 -0.000037604 0.000000744 0.000063637 16 1 0.000103246 0.000000450 -0.000059044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389116 RMS 0.000109853 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000122 Magnitude of corrector gradient = 0.0007625819 Magnitude of analytic gradient = 0.0007610852 Magnitude of difference = 0.0000048446 Angle between gradients (degrees)= 0.3465 Pt 35 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000897 at pt 63 Maximum DWI gradient std dev = 0.692928297 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26120 NET REACTION COORDINATE UP TO THIS POINT = 9.14349 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809644 -1.506084 0.648949 2 1 0 -0.216057 -1.117453 1.464924 3 1 0 -0.834644 -2.585367 0.617274 4 6 0 -1.446669 -0.735482 -0.236443 5 1 0 -2.029885 -1.186731 -1.045163 6 6 0 -1.448293 0.732763 -0.236205 7 1 0 -2.033013 1.182983 -1.044413 8 6 0 -0.812391 1.504484 0.649020 9 1 0 -0.217405 1.116901 1.464477 10 1 0 -0.839782 2.583720 0.617701 11 6 0 2.155352 0.665792 -0.428213 12 1 0 2.766843 1.264886 0.233258 13 1 0 1.535250 1.259138 -1.088921 14 6 0 2.156806 -0.661666 -0.427774 15 1 0 1.538006 -1.256805 -1.088088 16 1 0 2.769607 -1.258980 0.234094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081293 0.000000 3 H 1.080037 1.804419 0.000000 4 C 1.335494 2.134235 2.127318 0.000000 5 H 2.112105 3.097629 2.479613 1.094438 0.000000 6 C 2.490743 2.799204 3.480657 1.468246 2.162665 7 H 3.405170 3.858771 4.289260 2.162666 2.369716 8 C 3.010569 2.809959 4.090035 2.490743 3.405171 9 H 2.809961 2.234355 3.847795 2.799204 3.858769 10 H 4.090034 3.847792 5.169089 3.480657 4.289261 11 C 3.829951 3.519590 4.539070 3.869742 4.618299 12 H 4.543383 4.011263 5.286078 4.687832 5.536550 13 H 4.020593 3.903510 4.827806 3.687420 4.323700 14 C 3.266833 3.069288 3.706956 3.609306 4.264416 15 H 2.931023 3.100650 3.209798 3.147278 3.568837 16 H 3.611676 3.232516 3.859631 4.274627 4.967579 6 7 8 9 10 6 C 0.000000 7 H 1.094439 0.000000 8 C 1.335495 2.112107 0.000000 9 H 2.134237 3.097634 1.081296 0.000000 10 H 2.127318 2.479614 1.080037 1.804423 0.000000 11 C 3.609378 4.264926 3.266701 3.068509 3.707184 12 H 4.274449 4.967672 3.611257 3.231645 3.859386 13 H 3.147335 3.569353 2.931220 3.100302 3.210584 14 C 3.870125 4.619259 3.829859 3.518634 4.539282 15 H 3.688098 4.325118 4.020775 3.902760 4.828377 16 H 4.688165 5.537411 4.543083 4.010098 5.285942 11 12 13 14 15 11 C 0.000000 12 H 1.081840 0.000000 13 H 1.083107 1.806934 0.000000 14 C 1.327459 2.126196 2.124367 0.000000 15 H 2.124366 3.100794 2.515945 1.083107 0.000000 16 H 2.126195 2.523867 3.100794 1.081840 1.806934 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0403723 2.1661570 1.6073364 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1247625413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000408 0.000000 -0.000039 Rot= 1.000000 0.000000 -0.000332 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718468028806E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.90D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.72D-07 Max=5.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.25D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103834 0.000028800 -0.000110223 2 1 -0.000006504 -0.000004105 -0.000037485 3 1 -0.000008336 0.000001879 -0.000006440 4 6 -0.000273806 -0.000025017 0.000078217 5 1 -0.000026400 0.000004799 0.000035005 6 6 -0.000274750 0.000025111 0.000079500 7 1 -0.000026338 -0.000005101 0.000035895 8 6 -0.000103236 -0.000029542 -0.000111029 9 1 -0.000006624 0.000004292 -0.000038378 10 1 -0.000008373 -0.000001955 -0.000006312 11 6 0.000358119 0.000285696 0.000038415 12 1 -0.000186249 -0.000194505 -0.000372637 13 1 0.000247358 -0.000190091 0.000374818 14 6 0.000358671 -0.000284978 0.000038635 15 1 0.000246956 0.000190913 0.000374745 16 1 -0.000186653 0.000193803 -0.000372724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374818 RMS 0.000179120 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000884 at pt 24 Maximum DWI gradient std dev = 0.462167037 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809600 -1.506081 0.649024 2 1 0 -0.216418 -1.117452 1.465244 3 1 0 -0.834570 -2.585365 0.617335 4 6 0 -1.446229 -0.735483 -0.236601 5 1 0 -2.029068 -1.186733 -1.045540 6 6 0 -1.447851 0.732764 -0.236364 7 1 0 -2.032189 1.182986 -1.044793 8 6 0 -0.812348 1.504482 0.649096 9 1 0 -0.217772 1.116898 1.464800 10 1 0 -0.839707 2.583718 0.617762 11 6 0 2.154898 0.665793 -0.428141 12 1 0 2.767335 1.264874 0.231083 13 1 0 1.533857 1.259114 -1.086625 14 6 0 2.156352 -0.661667 -0.427701 15 1 0 1.536613 -1.256783 -1.085792 16 1 0 2.770099 -1.258968 0.231920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081254 0.000000 3 H 1.080038 1.804392 0.000000 4 C 1.335460 2.134154 2.127299 0.000000 5 H 2.112021 3.097504 2.479547 1.094399 0.000000 6 C 2.490724 2.799141 3.480647 1.468248 2.162648 7 H 3.405118 3.858669 4.289224 2.162648 2.369722 8 C 3.010564 2.809940 4.090031 2.490724 3.405119 9 H 2.809941 2.234350 3.847777 2.799141 3.858668 10 H 4.090030 3.847775 5.169086 3.480647 4.289226 11 C 3.829565 3.519660 4.538719 3.868899 4.617207 12 H 4.543933 4.012656 5.286516 4.687673 5.535849 13 H 4.018778 3.901738 4.826277 3.685359 4.321839 14 C 3.266381 3.069368 3.706526 3.608401 4.263233 15 H 2.928558 3.098438 3.207535 3.144873 3.566596 16 H 3.612379 3.234255 3.860248 4.274456 4.966802 6 7 8 9 10 6 C 0.000000 7 H 1.094399 0.000000 8 C 1.335460 2.112022 0.000000 9 H 2.134154 3.097505 1.081255 0.000000 10 H 2.127299 2.479547 1.080038 1.804394 0.000000 11 C 3.608471 4.263736 3.266249 3.068596 3.706752 12 H 4.274277 4.966890 3.611963 3.233391 3.860003 13 H 3.144928 3.567104 2.928756 3.098096 3.208320 14 C 3.869280 4.618163 3.829474 3.518710 4.538930 15 H 3.686035 4.323252 4.018959 3.900993 4.826846 16 H 4.688005 5.536706 4.543635 4.011497 5.286380 11 12 13 14 15 11 C 0.000000 12 H 1.080997 0.000000 13 H 1.082277 1.804953 0.000000 14 C 1.327460 2.125761 2.123930 0.000000 15 H 2.123930 3.099612 2.515899 1.082277 0.000000 16 H 2.125760 2.523844 3.099612 1.080997 1.804954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0405543 2.1670382 1.6077958 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1373507660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000015 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000007 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.718450537611E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091767 0.000000199 -0.000086618 2 1 0.000007715 -0.000000067 -0.000018483 3 1 -0.000008691 -0.000000018 -0.000006433 4 6 -0.000290164 -0.000000456 0.000056628 5 1 -0.000039853 -0.000000010 0.000016002 6 6 -0.000291321 -0.000000116 0.000057555 7 1 -0.000040235 -0.000000068 0.000016309 8 6 -0.000091036 -0.000000391 -0.000087161 9 1 0.000008069 0.000000081 -0.000018763 10 1 -0.000008775 0.000000000 -0.000006362 11 6 0.000361935 0.000000878 0.000033244 12 1 0.000098781 -0.000000416 -0.000063324 13 1 -0.000037656 -0.000000949 0.000068693 14 6 0.000361892 -0.000000154 0.000033320 15 1 -0.000037666 0.000000902 0.000068706 16 1 0.000098772 0.000000586 -0.000063312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361935 RMS 0.000103698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000174 Magnitude of corrector gradient = 0.0007206529 Magnitude of analytic gradient = 0.0007184441 Magnitude of difference = 0.0000063861 Angle between gradients (degrees)= 0.4771 Pt 36 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000998 at pt 90 Maximum DWI gradient std dev = 0.765703064 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 9.40471 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813267 -1.506082 0.645392 2 1 0 -0.212245 -1.117484 1.455975 3 1 0 -0.838725 -2.585381 0.614103 4 6 0 -1.458338 -0.735498 -0.234155 5 1 0 -2.049030 -1.186745 -1.037449 6 6 0 -1.460016 0.732756 -0.233873 7 1 0 -2.052371 1.182960 -1.036531 8 6 0 -0.815980 1.504475 0.645438 9 1 0 -0.213396 1.116938 1.455374 10 1 0 -0.843909 2.583725 0.614570 11 6 0 2.169839 0.665800 -0.426815 12 1 0 2.813468 1.264957 0.203469 13 1 0 1.517756 1.258950 -1.056441 14 6 0 2.171290 -0.661644 -0.426371 15 1 0 1.520505 -1.256639 -1.055600 16 1 0 2.816227 -1.258971 0.204313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081333 0.000000 3 H 1.080053 1.804425 0.000000 4 C 1.335485 2.134292 2.127330 0.000000 5 H 2.112118 3.097700 2.479647 1.094452 0.000000 6 C 2.490740 2.799269 3.480675 1.468254 2.162674 7 H 3.405171 3.858846 4.289280 2.162675 2.369708 8 C 3.010558 2.810006 4.090040 2.490740 3.405171 9 H 2.810009 2.234423 3.847849 2.799269 3.858845 10 H 4.090038 3.847846 5.169109 3.480675 4.289281 11 C 3.842605 3.521267 4.550290 3.894152 4.647973 12 H 4.585538 4.049659 5.322804 4.737263 5.585214 13 H 3.996912 3.866856 4.808597 3.675747 4.324783 14 C 3.281666 3.071198 3.720691 3.635465 4.296540 15 H 2.898635 3.054471 3.181105 3.133667 3.570266 16 H 3.664538 3.279987 3.909727 4.328763 5.021745 6 7 8 9 10 6 C 0.000000 7 H 1.094453 0.000000 8 C 1.335485 2.112121 0.000000 9 H 2.134295 3.097706 1.081337 0.000000 10 H 2.127330 2.479648 1.080053 1.804429 0.000000 11 C 3.635595 4.297239 3.281496 3.070174 3.720967 12 H 4.328646 5.022023 3.664096 3.278885 3.909548 13 H 3.133787 3.570991 2.898792 3.053894 3.181944 14 C 3.894584 4.649104 3.842477 3.520092 4.550539 15 H 3.676470 4.326367 3.997055 3.865912 4.809192 16 H 4.737640 5.586230 4.585210 4.048297 5.322708 11 12 13 14 15 11 C 0.000000 12 H 1.081899 0.000000 13 H 1.083268 1.807285 0.000000 14 C 1.327445 2.126237 2.124330 0.000000 15 H 2.124330 3.100880 2.515591 1.083268 0.000000 16 H 2.126236 2.523929 3.100879 1.081899 1.807285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0526192 2.1420969 1.5921624 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.9968916462 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000403 0.000000 -0.000040 Rot= 1.000000 0.000000 -0.000336 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717728390598E-01 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.69D-07 Max=5.91D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.22D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.77D-08 Max=9.98D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099086 0.000028949 -0.000109224 2 1 -0.000007013 -0.000003997 -0.000036464 3 1 -0.000007775 0.000001836 -0.000006497 4 6 -0.000258308 -0.000025293 0.000076077 5 1 -0.000024137 0.000004758 0.000034333 6 6 -0.000259454 0.000025606 0.000077711 7 1 -0.000024031 -0.000005129 0.000035472 8 6 -0.000098389 -0.000029844 -0.000110241 9 1 -0.000007191 0.000004238 -0.000037596 10 1 -0.000007820 -0.000001926 -0.000006333 11 6 0.000339202 0.000303521 0.000040188 12 1 -0.000226480 -0.000207188 -0.000379732 13 1 0.000284029 -0.000201617 0.000380847 14 6 0.000339720 -0.000302840 0.000040445 15 1 0.000283624 0.000202567 0.000380811 16 1 -0.000226892 0.000206357 -0.000379797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380847 RMS 0.000184071 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000961 at pt 26 Maximum DWI gradient std dev = 0.511702764 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813225 -1.506080 0.645490 2 1 0 -0.212668 -1.117483 1.456368 3 1 0 -0.838651 -2.585381 0.614183 4 6 0 -1.457839 -0.735498 -0.234340 5 1 0 -2.048097 -1.186747 -1.037901 6 6 0 -1.459514 0.732757 -0.234060 7 1 0 -2.051427 1.182963 -1.036987 8 6 0 -0.815940 1.504473 0.645538 9 1 0 -0.213829 1.116937 1.455772 10 1 0 -0.843834 2.583725 0.614649 11 6 0 2.169331 0.665800 -0.426739 12 1 0 2.813882 1.264944 0.201072 13 1 0 1.516342 1.258927 -1.053927 14 6 0 2.170783 -0.661645 -0.426295 15 1 0 1.519092 -1.256617 -1.053086 16 1 0 2.816641 -1.258958 0.201916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081295 0.000000 3 H 1.080054 1.804398 0.000000 4 C 1.335449 2.134211 2.127311 0.000000 5 H 2.112034 3.097575 2.479580 1.094413 0.000000 6 C 2.490720 2.799207 3.480664 1.468256 2.162657 7 H 3.405118 3.858745 4.289243 2.162657 2.369713 8 C 3.010554 2.809989 4.090037 2.490721 3.405120 9 H 2.809991 2.234421 3.847834 2.799206 3.858744 10 H 4.090035 3.847831 5.169108 3.480664 4.289245 11 C 3.842184 3.521380 4.549907 3.893201 4.646735 12 H 4.586064 4.051140 5.323219 4.736977 5.584324 13 H 3.995018 3.865021 4.807004 3.673582 4.322824 14 C 3.281173 3.071327 3.720221 3.634445 4.295199 15 H 2.896048 3.052165 3.178734 3.131138 3.567905 16 H 3.665209 3.281826 3.910310 4.328453 5.020760 6 7 8 9 10 6 C 0.000000 7 H 1.094413 0.000000 8 C 1.335449 2.112034 0.000000 9 H 2.134211 3.097576 1.081297 0.000000 10 H 2.127310 2.479580 1.080054 1.804401 0.000000 11 C 3.634573 4.295889 3.281005 3.070313 3.720495 12 H 4.328334 5.021030 3.664769 3.280734 3.910130 13 H 3.131255 3.568618 2.896206 3.051597 3.179570 14 C 3.893631 4.647857 3.842057 3.520213 4.550154 15 H 3.674303 4.324398 3.995161 3.864084 4.807596 16 H 4.737352 5.585333 4.585738 4.049788 5.323123 11 12 13 14 15 11 C 0.000000 12 H 1.081002 0.000000 13 H 1.082386 1.805178 0.000000 14 C 1.327446 2.125773 2.123868 0.000000 15 H 2.123867 3.099623 2.515546 1.082386 0.000000 16 H 2.125773 2.523904 3.099624 1.081002 1.805179 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0527732 2.1430577 1.5926721 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0104510927 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717708830336E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086855 0.000000006 -0.000084693 2 1 0.000007115 -0.000000118 -0.000017812 3 1 -0.000008126 -0.000000035 -0.000006409 4 6 -0.000275312 -0.000000483 0.000054260 5 1 -0.000037700 -0.000000002 0.000015385 6 6 -0.000276749 -0.000000057 0.000055434 7 1 -0.000038172 -0.000000073 0.000015772 8 6 -0.000085966 -0.000000194 -0.000085362 9 1 0.000007550 0.000000131 -0.000018163 10 1 -0.000008232 0.000000018 -0.000006318 11 6 0.000343248 0.000001095 0.000033598 12 1 0.000092357 -0.000000601 -0.000065781 13 1 -0.000034319 -0.000001096 0.000071044 14 6 0.000343159 -0.000000403 0.000033736 15 1 -0.000034338 0.000001059 0.000071068 16 1 0.000092341 0.000000755 -0.000065759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343248 RMS 0.000098757 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000231 Magnitude of corrector gradient = 0.0006871062 Magnitude of analytic gradient = 0.0006842091 Magnitude of difference = 0.0000079439 Angle between gradients (degrees)= 0.6181 Pt 37 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001142 at pt 92 Maximum DWI gradient std dev = 0.822050705 at pt 75 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26121 NET REACTION COORDINATE UP TO THIS POINT = 9.66592 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816984 -1.506088 0.641867 2 1 0 -0.208832 -1.117537 1.447187 3 1 0 -0.842837 -2.585405 0.610905 4 6 0 -1.469889 -0.735514 -0.231872 5 1 0 -2.067803 -1.186759 -1.029825 6 6 0 -1.471637 0.732749 -0.231533 7 1 0 -2.071418 1.182937 -1.028685 8 6 0 -0.819654 1.504473 0.641882 9 1 0 -0.209731 1.116997 1.446386 10 1 0 -0.848083 2.583739 0.611425 11 6 0 2.184312 0.665807 -0.425442 12 1 0 2.858615 1.265025 0.171876 13 1 0 1.501746 1.258768 -1.022285 14 6 0 2.185758 -0.661623 -0.424990 15 1 0 1.504484 -1.256474 -1.021427 16 1 0 2.861363 -1.258962 0.172736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081370 0.000000 3 H 1.080070 1.804430 0.000000 4 C 1.335474 2.134349 2.127337 0.000000 5 H 2.112126 3.097766 2.479667 1.094465 0.000000 6 C 2.490741 2.799346 3.480695 1.468264 2.162683 7 H 3.405174 3.858931 4.289297 2.162684 2.369700 8 C 3.010563 2.810082 4.090061 2.490742 3.405174 9 H 2.810086 2.234534 3.847938 2.799347 3.858930 10 H 4.090059 3.847933 5.169147 3.480695 4.289298 11 C 3.855393 3.523379 4.561582 3.918464 4.677367 12 H 4.627092 4.088062 5.359039 4.785511 5.632488 13 H 3.973706 3.830300 4.789786 3.665042 4.326932 14 C 3.296629 3.073592 3.734489 3.661490 4.328322 15 H 2.866717 3.008125 3.152853 3.121169 3.572977 16 H 3.716368 3.327210 3.958856 4.381490 5.074253 6 7 8 9 10 6 C 0.000000 7 H 1.094467 0.000000 8 C 1.335475 2.112130 0.000000 9 H 2.134353 3.097773 1.081374 0.000000 10 H 2.127337 2.479668 1.080070 1.804435 0.000000 11 C 3.661700 4.329268 3.296415 3.072256 3.734833 12 H 4.381454 5.074771 3.715898 3.325813 3.958765 13 H 3.121377 3.573975 2.866831 3.007256 3.153769 14 C 3.918958 4.678717 3.855215 3.521917 4.561877 15 H 3.665820 4.328724 3.973795 3.829099 4.790409 16 H 4.785941 5.633703 4.626722 4.086439 5.358992 11 12 13 14 15 11 C 0.000000 12 H 1.081912 0.000000 13 H 1.083383 1.807526 0.000000 14 C 1.327431 2.126254 2.124272 0.000000 15 H 2.124272 3.100903 2.515244 1.083383 0.000000 16 H 2.126253 2.523988 3.100902 1.081912 1.807527 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0650454 2.1184221 1.5771692 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8717640260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000402 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000330 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.717018481828E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.91D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.91D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.65D-07 Max=5.88D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.76D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.53D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099489 0.000027627 -0.000102186 2 1 -0.000007771 -0.000003673 -0.000033683 3 1 -0.000007697 0.000001713 -0.000006183 4 6 -0.000243428 -0.000024236 0.000072590 5 1 -0.000022083 0.000004462 0.000032279 6 6 -0.000244821 0.000024804 0.000074654 7 1 -0.000021928 -0.000004914 0.000033717 8 6 -0.000098683 -0.000028717 -0.000103443 9 1 -0.000008015 0.000003975 -0.000035095 10 1 -0.000007755 -0.000001819 -0.000005974 11 6 0.000326337 0.000305925 0.000037018 12 1 -0.000252674 -0.000209351 -0.000366406 13 1 0.000307345 -0.000202677 0.000365875 14 6 0.000326723 -0.000305268 0.000037333 15 1 0.000306986 0.000203752 0.000365917 16 1 -0.000253048 0.000208399 -0.000366413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366413 RMS 0.000182860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000954 at pt 26 Maximum DWI gradient std dev = 0.553002336 at pt 93 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816939 -1.506087 0.641977 2 1 0 -0.209288 -1.117538 1.447628 3 1 0 -0.842760 -2.585405 0.610993 4 6 0 -1.469353 -0.735514 -0.232079 5 1 0 -2.066801 -1.186761 -1.030330 6 6 0 -1.471097 0.732750 -0.231742 7 1 0 -2.070402 1.182941 -1.029197 8 6 0 -0.819612 1.504472 0.641993 9 1 0 -0.210200 1.116996 1.446834 10 1 0 -0.848003 2.583740 0.611511 11 6 0 2.183767 0.665807 -0.425357 12 1 0 2.858975 1.265010 0.169308 13 1 0 1.500319 1.258748 -1.019594 14 6 0 2.185213 -0.661624 -0.424905 15 1 0 1.503056 -1.256455 -1.018735 16 1 0 2.861724 -1.258949 0.170168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081334 0.000000 3 H 1.080071 1.804406 0.000000 4 C 1.335440 2.134273 2.127319 0.000000 5 H 2.112045 3.097648 2.479601 1.094428 0.000000 6 C 2.490723 2.799288 3.480684 1.468265 2.162667 7 H 3.405123 3.858835 4.289261 2.162666 2.369704 8 C 3.010560 2.810067 4.090060 2.490723 3.405125 9 H 2.810070 2.234535 3.847927 2.799287 3.858835 10 H 4.090058 3.847922 5.169147 3.480685 4.289264 11 C 3.854941 3.523508 4.561170 3.917441 4.676038 12 H 4.627607 4.089606 5.359443 4.785147 5.631481 13 H 3.971752 3.828403 4.788146 3.662814 4.324924 14 C 3.296100 3.073739 3.733985 3.660395 4.326885 15 H 2.864029 3.005722 3.150393 3.118561 3.570556 16 H 3.717021 3.329116 3.959421 4.381097 5.073141 6 7 8 9 10 6 C 0.000000 7 H 1.094428 0.000000 8 C 1.335440 2.112045 0.000000 9 H 2.134273 3.097649 1.081336 0.000000 10 H 2.127319 2.479601 1.080071 1.804409 0.000000 11 C 3.660601 4.327818 3.295888 3.072417 3.734326 12 H 4.381058 5.073649 3.716554 3.327734 3.959328 13 H 3.118765 3.571538 2.864145 3.004868 3.151305 14 C 3.917932 4.677376 3.854765 3.522059 4.561463 15 H 3.663588 4.326703 3.971841 3.827211 4.788766 16 H 4.785575 5.632687 4.627239 4.087995 5.359395 11 12 13 14 15 11 C 0.000000 12 H 1.081007 0.000000 13 H 1.082496 1.805402 0.000000 14 C 1.327432 2.125785 2.123808 0.000000 15 H 2.123807 3.099637 2.515204 1.082496 0.000000 16 H 2.125785 2.523961 3.099638 1.081007 1.805402 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0651759 2.1194305 1.5777105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8857942644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716998761854E-01 A.U. after 9 cycles NFock= 8 Conv=0.48D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088009 -0.000000140 -0.000077858 2 1 0.000005538 -0.000000159 -0.000016337 3 1 -0.000008048 -0.000000048 -0.000005998 4 6 -0.000260166 -0.000000495 0.000051673 5 1 -0.000035040 0.000000003 0.000014348 6 6 -0.000261943 -0.000000011 0.000053154 7 1 -0.000035622 -0.000000072 0.000014834 8 6 -0.000086936 -0.000000063 -0.000078664 9 1 0.000006071 0.000000167 -0.000016774 10 1 -0.000008180 0.000000029 -0.000005880 11 6 0.000330366 0.000001337 0.000029211 12 1 0.000084103 -0.000000796 -0.000065678 13 1 -0.000028185 -0.000001211 0.000070048 14 6 0.000330197 -0.000000662 0.000029466 15 1 -0.000028218 0.000001188 0.000070092 16 1 0.000084073 0.000000933 -0.000065637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330366 RMS 0.000094336 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000274 Magnitude of corrector gradient = 0.0006569057 Magnitude of analytic gradient = 0.0006535778 Magnitude of difference = 0.0000090730 Angle between gradients (degrees)= 0.7381 Pt 38 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001215 at pt 96 Maximum DWI gradient std dev = 0.855995270 at pt 79 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26115 NET REACTION COORDINATE UP TO THIS POINT = 9.92706 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821087 -1.506101 0.638543 2 1 0 -0.206304 -1.117609 1.438884 3 1 0 -0.847261 -2.585435 0.607835 4 6 0 -1.481409 -0.735531 -0.229591 5 1 0 -2.086095 -1.186774 -1.022442 6 6 0 -1.483248 0.732743 -0.229176 7 1 0 -2.090070 1.182917 -1.021006 8 6 0 -0.823702 1.504476 0.638517 9 1 0 -0.206875 1.117071 1.437819 10 1 0 -0.852589 2.583759 0.608430 11 6 0 2.199147 0.665816 -0.424271 12 1 0 2.901940 1.265084 0.139146 13 1 0 1.488314 1.258604 -0.987471 14 6 0 2.200582 -0.661600 -0.423804 15 1 0 1.491029 -1.256320 -0.986581 16 1 0 2.904668 -1.258950 0.140036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.080088 1.804434 0.000000 4 C 1.335463 2.134405 2.127340 0.000000 5 H 2.112128 3.097825 2.479671 1.094476 0.000000 6 C 2.490746 2.799431 3.480715 1.468275 2.162693 7 H 3.405178 3.859022 4.289310 2.162694 2.369694 8 C 3.010578 2.810177 4.090094 2.490746 3.405179 9 H 2.810182 2.234680 3.848054 2.799432 3.859022 10 H 4.090092 3.848046 5.169197 3.480714 4.289312 11 C 3.868929 3.526776 4.573454 3.943116 4.706718 12 H 4.667954 4.126467 5.394690 4.832409 5.678150 13 H 3.952322 3.795434 4.772478 3.656529 4.330992 14 C 3.312438 3.077442 3.748969 3.687850 4.360020 15 H 2.837129 2.963623 3.126709 3.111212 3.577980 16 H 3.767074 3.374186 4.006916 4.432636 5.124869 6 7 8 9 10 6 C 0.000000 7 H 1.094479 0.000000 8 C 1.335464 2.112133 0.000000 9 H 2.134410 3.097834 1.081407 0.000000 10 H 2.127339 2.479673 1.080088 1.804440 0.000000 11 C 3.688167 4.361292 3.312173 3.075703 3.749409 12 H 4.432711 5.125707 3.766576 3.372416 4.006946 13 H 3.111547 3.579342 2.837201 2.962385 3.127740 14 C 3.943688 4.708353 3.868683 3.524934 4.573807 15 H 3.657370 4.333051 3.952331 3.793886 4.773134 16 H 4.832904 5.679625 4.667521 4.124490 5.394699 11 12 13 14 15 11 C 0.000000 12 H 1.081887 0.000000 13 H 1.083455 1.807663 0.000000 14 C 1.327417 2.126248 2.124201 0.000000 15 H 2.124201 3.100873 2.514926 1.083456 0.000000 16 H 2.126247 2.524036 3.100872 1.081887 1.807664 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0772653 2.0944627 1.5620456 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7432040210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000404 0.000000 -0.000048 Rot= 1.000000 0.000000 -0.000316 0.000000 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716348233812E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.61D-07 Max=5.85D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.17D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.00D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.17D-09 Max=1.52D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103034 0.000024886 -0.000089864 2 1 -0.000008510 -0.000003157 -0.000029382 3 1 -0.000007940 0.000001520 -0.000005544 4 6 -0.000228175 -0.000021867 0.000067418 5 1 -0.000020235 0.000003924 0.000028898 6 6 -0.000229883 0.000022729 0.000070017 7 1 -0.000020029 -0.000004471 0.000030692 8 6 -0.000102095 -0.000026219 -0.000091395 9 1 -0.000008825 0.000003527 -0.000031124 10 1 -0.000008014 -0.000001646 -0.000005278 11 6 0.000316519 0.000295205 0.000029721 12 1 -0.000264232 -0.000202457 -0.000337367 13 1 0.000316283 -0.000194930 0.000335087 14 6 0.000316643 -0.000294562 0.000030129 15 1 0.000316037 0.000196154 0.000335259 16 1 -0.000264509 0.000201366 -0.000337268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337367 RMS 0.000175894 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000875 at pt 26 Maximum DWI gradient std dev = 0.579982827 at pt 99 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821035 -1.506101 0.638651 2 1 0 -0.206749 -1.117612 1.439332 3 1 0 -0.847177 -2.585436 0.607918 4 6 0 -1.480869 -0.735531 -0.229807 5 1 0 -2.085096 -1.186775 -1.022963 6 6 0 -1.482704 0.732744 -0.229394 7 1 0 -2.089052 1.182920 -1.021538 8 6 0 -0.823654 1.504476 0.638627 9 1 0 -0.207337 1.117072 1.438277 10 1 0 -0.852500 2.583760 0.608509 11 6 0 2.198591 0.665816 -0.424175 12 1 0 2.902260 1.265069 0.136481 13 1 0 1.486909 1.258588 -0.984668 14 6 0 2.200026 -0.661601 -0.423707 15 1 0 1.489624 -1.256305 -0.983777 16 1 0 2.904988 -1.258937 0.137371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081370 0.000000 3 H 1.080090 1.804413 0.000000 4 C 1.335432 2.134337 2.127322 0.000000 5 H 2.112056 3.097720 2.479611 1.094444 0.000000 6 C 2.490730 2.799380 3.480705 1.468276 2.162679 7 H 3.405132 3.858937 4.289276 2.162678 2.369699 8 C 3.010577 2.810168 4.090095 2.490730 3.405135 9 H 2.810171 2.234685 3.848047 2.799380 3.858937 10 H 4.090092 3.848040 5.169199 3.480705 4.289280 11 C 3.868458 3.526887 4.573025 3.942078 4.705381 12 H 4.668456 4.128017 5.395083 4.832017 5.677109 13 H 3.950352 3.793492 4.770829 3.654317 4.329028 14 C 3.311888 3.077569 3.748445 3.686741 4.358576 15 H 2.834399 2.961144 3.124215 3.108618 3.575611 16 H 3.767708 3.376090 4.007463 4.432213 5.123721 6 7 8 9 10 6 C 0.000000 7 H 1.094444 0.000000 8 C 1.335432 2.112056 0.000000 9 H 2.134338 3.097721 1.081373 0.000000 10 H 2.127322 2.479610 1.080090 1.804417 0.000000 11 C 3.687052 4.359831 3.311625 3.075850 3.748880 12 H 4.432284 5.124544 3.767213 3.374340 4.007490 13 H 3.108947 3.576952 2.834475 2.959926 3.125240 14 C 3.942646 4.707001 3.868215 3.525063 4.573375 15 H 3.655153 4.331070 3.950362 3.791958 4.771480 16 H 4.832510 5.678571 4.668027 4.126057 5.395091 11 12 13 14 15 11 C 0.000000 12 H 1.081013 0.000000 13 H 1.082600 1.805612 0.000000 14 C 1.327418 2.125794 2.123756 0.000000 15 H 2.123755 3.099652 2.514895 1.082600 0.000000 16 H 2.125794 2.524008 3.099653 1.081013 1.805612 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0773855 2.0954713 1.5625898 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7571263577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000018 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.716330028754E-01 A.U. after 9 cycles NFock= 8 Conv=0.54D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093129 -0.000000227 -0.000066942 2 1 0.000003265 -0.000000181 -0.000014175 3 1 -0.000008290 -0.000000053 -0.000005256 4 6 -0.000243692 -0.000000479 0.000048478 5 1 -0.000031878 0.000000002 0.000012895 6 6 -0.000245895 0.000000010 0.000050345 7 1 -0.000032598 -0.000000064 0.000013505 8 6 -0.000091831 -0.000000007 -0.000067900 9 1 0.000003920 0.000000181 -0.000014717 10 1 -0.000008456 0.000000033 -0.000005103 11 6 0.000320259 0.000001513 0.000021212 12 1 0.000074669 -0.000000934 -0.000062821 13 1 -0.000020433 -0.000001240 0.000065743 14 6 0.000319960 -0.000000842 0.000021663 15 1 -0.000020489 0.000001236 0.000065822 16 1 0.000074618 0.000001052 -0.000062749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320259 RMS 0.000089952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000282 Magnitude of corrector gradient = 0.0006264750 Magnitude of analytic gradient = 0.0006232050 Magnitude of difference = 0.0000093225 Angle between gradients (degrees)= 0.8005 Pt 39 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001177 at pt 96 Maximum DWI gradient std dev = 0.872906328 at pt 83 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26107 NET REACTION COORDINATE UP TO THIS POINT = 10.18813 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825812 -1.506116 0.635571 2 1 0 -0.205057 -1.117694 1.431356 3 1 0 -0.852218 -2.585468 0.605034 4 6 0 -1.492950 -0.735548 -0.227318 5 1 0 -2.103793 -1.186790 -1.015452 6 6 0 -1.494913 0.732738 -0.226799 7 1 0 -2.108250 1.182901 -1.013617 8 6 0 -0.828355 1.504479 0.635493 9 1 0 -0.205191 1.117152 1.429938 10 1 0 -0.857657 2.583778 0.605732 11 6 0 2.214631 0.665826 -0.423452 12 1 0 2.943226 1.265134 0.106014 13 1 0 1.478242 1.258468 -0.953020 14 6 0 2.216047 -0.661577 -0.422956 15 1 0 1.480917 -1.256186 -0.952071 16 1 0 2.945917 -1.258931 0.106960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081426 0.000000 3 H 1.080107 1.804435 0.000000 4 C 1.335450 2.134457 2.127335 0.000000 5 H 2.112127 3.097877 2.479661 1.094487 0.000000 6 C 2.490751 2.799519 3.480732 1.468287 2.162705 7 H 3.405183 3.859115 4.289318 2.162707 2.369695 8 C 3.010596 2.810283 4.090130 2.490752 3.405185 9 H 2.810289 2.234847 3.848183 2.799521 3.859115 10 H 4.090127 3.848173 5.169249 3.480732 4.289321 11 C 3.883704 3.532159 4.586313 3.968435 4.736184 12 H 4.708068 4.164863 5.429692 4.877857 5.722064 13 H 3.933855 3.763628 4.757565 3.651127 4.337529 14 C 3.329659 3.083546 3.764621 3.714890 4.391801 15 H 2.811418 2.922740 3.104044 3.104870 3.585942 16 H 3.816604 3.420907 4.053839 4.482099 5.173449 6 7 8 9 10 6 C 0.000000 7 H 1.094491 0.000000 8 C 1.335451 2.112132 0.000000 9 H 2.134463 3.097888 1.081433 0.000000 10 H 2.127335 2.479663 1.080107 1.804444 0.000000 11 C 3.715356 4.393513 3.329335 3.081281 3.765198 12 H 4.482331 5.174721 3.816079 3.418654 4.054041 13 H 3.105390 3.587800 2.811456 2.921028 3.105250 14 C 3.969108 4.738198 3.883361 3.529800 4.586740 15 H 3.652041 4.339936 3.933747 3.761603 4.758256 16 H 4.878433 5.723882 4.707537 4.162394 5.429766 11 12 13 14 15 11 C 0.000000 12 H 1.081829 0.000000 13 H 1.083483 1.807699 0.000000 14 C 1.327404 2.126220 2.124123 0.000000 15 H 2.124124 3.100797 2.514655 1.083484 0.000000 16 H 2.126218 2.524066 3.100794 1.081828 1.807700 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0889156 2.0697433 1.5465752 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6062797797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000407 0.000000 -0.000053 Rot= 1.000000 0.000000 -0.000295 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715726122138E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.92D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.56D-07 Max=5.83D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.14D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.75D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107276 0.000021135 -0.000074097 2 1 -0.000009036 -0.000002528 -0.000024164 3 1 -0.000008290 0.000001288 -0.000004687 4 6 -0.000211721 -0.000018530 0.000060605 5 1 -0.000018512 0.000003221 0.000024554 6 6 -0.000213844 0.000019735 0.000063879 7 1 -0.000018259 -0.000003882 0.000026783 8 6 -0.000106159 -0.000022767 -0.000075952 9 1 -0.000009420 0.000002976 -0.000026304 10 1 -0.000008386 -0.000001435 -0.000004349 11 6 0.000306340 0.000273237 0.000019932 12 1 -0.000260449 -0.000187687 -0.000297299 13 1 0.000309785 -0.000179776 0.000293644 14 6 0.000306043 -0.000272596 0.000020486 15 1 0.000309732 0.000181195 0.000294004 16 1 -0.000260547 0.000186414 -0.000297036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309785 RMS 0.000163747 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000781 at pt 120 Maximum DWI gradient std dev = 0.587860918 at pt 109 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825750 -1.506117 0.635664 2 1 0 -0.205455 -1.117699 1.431776 3 1 0 -0.852126 -2.585471 0.605100 4 6 0 -1.492439 -0.735547 -0.227531 5 1 0 -2.102857 -1.186790 -1.015956 6 6 0 -1.494396 0.732739 -0.227015 7 1 0 -2.107290 1.182903 -1.014135 8 6 0 -0.828297 1.504480 0.635588 9 1 0 -0.205612 1.117156 1.430371 10 1 0 -0.857559 2.583780 0.605794 11 6 0 2.214091 0.665826 -0.423344 12 1 0 2.943523 1.265119 0.103325 13 1 0 1.476891 1.258458 -0.950172 14 6 0 2.215507 -0.661578 -0.422847 15 1 0 1.479566 -1.256174 -0.949222 16 1 0 2.946215 -1.258919 0.104270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081401 0.000000 3 H 1.080108 1.804419 0.000000 4 C 1.335424 2.134401 2.127320 0.000000 5 H 2.112065 3.097789 2.479608 1.094460 0.000000 6 C 2.490738 2.799478 3.480724 1.468288 2.162694 7 H 3.405144 3.859044 4.289289 2.162692 2.369698 8 C 3.010598 2.810279 4.090133 2.490739 3.405148 9 H 2.810284 2.234856 3.848181 2.799478 3.859044 10 H 4.090130 3.848173 5.169254 3.480724 4.289294 11 C 3.883228 3.532227 4.585881 3.967436 4.734914 12 H 4.708562 4.166373 5.430080 4.877488 5.721066 13 H 3.931909 3.761660 4.755941 3.648998 4.335685 14 C 3.329104 3.083623 3.764094 3.713823 4.390432 15 H 2.808704 2.920209 3.101569 3.102370 3.583716 16 H 3.817225 3.422753 4.054375 4.481702 5.172353 6 7 8 9 10 6 C 0.000000 7 H 1.094461 0.000000 8 C 1.335424 2.112065 0.000000 9 H 2.134401 3.097791 1.081404 0.000000 10 H 2.127319 2.479608 1.080108 1.804424 0.000000 11 C 3.714282 4.392122 3.328784 3.081383 3.764665 12 H 4.481927 5.173604 3.816703 3.420526 4.054573 13 H 3.102882 3.585547 2.808746 2.918521 3.102767 14 C 3.968103 4.736908 3.882890 3.529891 4.586304 15 H 3.649905 4.338069 3.931802 3.759652 4.756624 16 H 4.878060 5.722869 4.708037 4.163928 5.430153 11 12 13 14 15 11 C 0.000000 12 H 1.081019 0.000000 13 H 1.082693 1.805799 0.000000 14 C 1.327404 2.125800 2.123714 0.000000 15 H 2.123713 3.099668 2.514634 1.082693 0.000000 16 H 2.125800 2.524039 3.099669 1.081019 1.805799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0890384 2.0707071 1.5470954 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.6195614284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000017 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715710618187E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099504 -0.000000247 -0.000053592 2 1 0.000000695 -0.000000182 -0.000011589 3 1 -0.000008638 -0.000000052 -0.000004307 4 6 -0.000225254 -0.000000437 0.000044414 5 1 -0.000028324 -0.000000003 0.000011120 6 6 -0.000228008 0.000000011 0.000046785 7 1 -0.000029222 -0.000000050 0.000011888 8 6 -0.000097913 -0.000000036 -0.000054731 9 1 0.000001508 0.000000172 -0.000012262 10 1 -0.000008848 0.000000027 -0.000004105 11 6 0.000309653 0.000001604 0.000011440 12 1 0.000064957 -0.000000995 -0.000057821 13 1 -0.000012524 -0.000001191 0.000059070 14 6 0.000309159 -0.000000923 0.000012191 15 1 -0.000012612 0.000001207 0.000059199 16 1 0.000064876 0.000001094 -0.000057701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309653 RMS 0.000085245 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000258 Magnitude of corrector gradient = 0.0005933834 Magnitude of analytic gradient = 0.0005905963 Magnitude of difference = 0.0000087754 Angle between gradients (degrees)= 0.8054 Pt 40 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001018 at pt 96 Maximum DWI gradient std dev = 0.868942022 at pt 91 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26100 NET REACTION COORDINATE UP TO THIS POINT = 10.44913 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831292 -1.506131 0.633062 2 1 0 -0.205357 -1.117786 1.424841 3 1 0 -0.857830 -2.585501 0.602605 4 6 0 -1.504494 -0.735565 -0.225086 5 1 0 -2.120730 -1.186807 -1.009023 6 6 0 -1.506627 0.732733 -0.224420 7 1 0 -2.125847 1.182890 -1.006634 8 6 0 -0.833737 1.504477 0.632916 9 1 0 -0.204894 1.117233 1.422940 10 1 0 -0.863422 2.583793 0.603452 11 6 0 2.230886 0.665838 -0.423079 12 1 0 2.982445 1.265171 0.073062 13 1 0 1.471785 1.258367 -0.919677 14 6 0 2.232267 -0.661552 -0.422531 15 1 0 1.474391 -1.256072 -0.918624 16 1 0 2.985072 -1.258906 0.074104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081444 0.000000 3 H 1.080126 1.804434 0.000000 4 C 1.335436 2.134505 2.127325 0.000000 5 H 2.112122 3.097921 2.479639 1.094497 0.000000 6 C 2.490755 2.799605 3.480745 1.468299 2.162720 7 H 3.405189 3.859205 4.289323 2.162722 2.369704 8 C 3.010609 2.810387 4.090161 2.490756 3.405191 9 H 2.810395 2.235020 3.848313 2.799608 3.859206 10 H 4.090157 3.848301 5.169297 3.480744 4.289326 11 C 3.899976 3.539972 4.600370 3.994520 4.765730 12 H 4.747452 4.203317 5.464047 4.921835 5.764156 13 H 3.918879 3.735730 4.745501 3.649172 4.346610 14 C 3.348579 3.092402 3.781691 3.742706 4.423624 15 H 2.790418 2.886608 3.085576 3.102528 3.596924 16 H 3.864995 3.467454 4.099642 4.529857 5.219921 6 7 8 9 10 6 C 0.000000 7 H 1.094502 0.000000 8 C 1.335438 2.112129 0.000000 9 H 2.134513 3.097935 1.081453 0.000000 10 H 2.127324 2.479641 1.080126 1.804444 0.000000 11 C 3.743386 4.425946 3.348187 3.089428 3.782467 12 H 4.530315 5.221797 3.864447 3.464561 4.100094 13 H 3.103322 3.599474 2.790439 2.884272 3.087049 14 C 3.995323 4.768260 3.899492 3.536891 4.600891 15 H 3.650168 4.349482 3.918592 3.733027 4.746224 16 H 4.922509 5.766442 4.746774 4.200152 5.464197 11 12 13 14 15 11 C 0.000000 12 H 1.081757 0.000000 13 H 1.083483 1.807670 0.000000 14 C 1.327391 2.126180 2.124048 0.000000 15 H 2.124050 3.100699 2.514441 1.083484 0.000000 16 H 2.126177 2.524079 3.100694 1.081755 1.807671 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0997112 2.0441055 1.5306990 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4584970869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000409 0.000000 -0.000056 Rot= 1.000000 -0.000001 -0.000270 0.000000 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715157165652E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.52D-07 Max=5.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.74D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109927 0.000016781 -0.000057124 2 1 -0.000009180 -0.000001860 -0.000018634 3 1 -0.000008539 0.000001035 -0.000003758 4 6 -0.000193768 -0.000014610 0.000052409 5 1 -0.000016889 0.000002433 0.000019687 6 6 -0.000196470 0.000016222 0.000056574 7 1 -0.000016607 -0.000003230 0.000022461 8 6 -0.000108537 -0.000018785 -0.000059397 9 1 -0.000009618 0.000002400 -0.000021273 10 1 -0.000008667 -0.000001207 -0.000003324 11 6 0.000293058 0.000245927 0.000009744 12 1 -0.000246502 -0.000169086 -0.000254249 13 1 0.000292792 -0.000161234 0.000249750 14 6 0.000292147 -0.000245269 0.000010523 15 1 0.000293033 0.000162943 0.000250364 16 1 -0.000246327 0.000167540 -0.000253753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293058 RMS 0.000148948 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000673 at pt 128 Maximum DWI gradient std dev = 0.573489880 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831222 -1.506133 0.633135 2 1 0 -0.205690 -1.117793 1.425210 3 1 0 -0.857733 -2.585504 0.602651 4 6 0 -1.504033 -0.735564 -0.225285 5 1 0 -2.119900 -1.186807 -1.009483 6 6 0 -1.506158 0.732733 -0.224624 7 1 0 -2.124987 1.182892 -1.007112 8 6 0 -0.833672 1.504479 0.632992 9 1 0 -0.205256 1.117239 1.423326 10 1 0 -0.863319 2.583796 0.603494 11 6 0 2.230384 0.665838 -0.422963 12 1 0 2.982720 1.265157 0.070421 13 1 0 1.470532 1.258362 -0.916862 14 6 0 2.231766 -0.661553 -0.422416 15 1 0 1.473138 -1.256064 -0.915808 16 1 0 2.985348 -1.258896 0.071463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081425 0.000000 3 H 1.080127 1.804422 0.000000 4 C 1.335416 2.134461 2.127313 0.000000 5 H 2.112073 3.097852 2.479596 1.094477 0.000000 6 C 2.490745 2.799574 3.480739 1.468300 2.162711 7 H 3.405157 3.859150 4.289298 2.162710 2.369706 8 C 3.010613 2.810388 4.090167 2.490747 3.405162 9 H 2.810394 2.235033 3.848316 2.799575 3.859151 10 H 4.090163 3.848306 5.169304 3.480739 4.289305 11 C 3.899517 3.539992 4.599955 3.993604 4.764585 12 H 4.747931 4.204743 5.464425 4.921512 5.763250 13 H 3.917013 3.733783 4.743949 3.647199 4.344954 14 C 3.348044 3.092422 3.781185 3.741729 4.422390 15 H 2.787801 2.884086 3.083196 3.100208 3.594926 16 H 3.865592 3.469188 4.100161 4.529511 5.218926 6 7 8 9 10 6 C 0.000000 7 H 1.094477 0.000000 8 C 1.335415 2.112073 0.000000 9 H 2.134462 3.097855 1.081429 0.000000 10 H 2.127311 2.479595 1.080127 1.804429 0.000000 11 C 3.742400 4.424684 3.347656 3.089480 3.781953 12 H 4.529961 5.220777 3.865050 3.466327 4.100608 13 H 3.100993 3.597442 2.787826 2.881781 3.084658 14 C 3.994400 4.767089 3.899037 3.536939 4.600471 15 H 3.648185 4.347798 3.916727 3.731102 4.744663 16 H 4.922182 5.765516 4.747259 4.201607 5.464574 11 12 13 14 15 11 C 0.000000 12 H 1.081027 0.000000 13 H 1.082773 1.805959 0.000000 14 C 1.327392 2.125801 2.123683 0.000000 15 H 2.123682 3.099683 2.514427 1.082772 0.000000 16 H 2.125801 2.524055 3.099685 1.081027 1.805959 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0998415 2.0449851 1.5311725 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4707156285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000016 0.000000 0.000006 Rot= 1.000000 0.000000 -0.000004 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.715144611883E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104538 -0.000000224 -0.000039802 2 1 -0.000001768 -0.000000168 -0.000008896 3 1 -0.000008884 -0.000000046 -0.000003306 4 6 -0.000204782 -0.000000379 0.000039443 5 1 -0.000024563 -0.000000008 0.000009171 6 6 -0.000208280 -0.000000003 0.000042494 7 1 -0.000025702 -0.000000033 0.000010152 8 6 -0.000102533 -0.000000130 -0.000041180 9 1 -0.000000738 0.000000144 -0.000009747 10 1 -0.000009152 0.000000016 -0.000003040 11 6 0.000295903 0.000001592 0.000001897 12 1 0.000055830 -0.000000966 -0.000051770 13 1 -0.000005750 -0.000001068 0.000051444 14 6 0.000295136 -0.000000881 0.000003075 15 1 -0.000005884 0.000001110 0.000051645 16 1 0.000055705 0.000001045 -0.000051581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295903 RMS 0.000079953 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000211 Magnitude of corrector gradient = 0.0005560244 Magnitude of analytic gradient = 0.0005539298 Magnitude of difference = 0.0000076815 Angle between gradients (degrees)= 0.7630 Pt 41 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000831 at pt 120 Maximum DWI gradient std dev = 0.854585737 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26099 NET REACTION COORDINATE UP TO THIS POINT = 10.71012 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837552 -1.506144 0.631077 2 1 0 -0.207322 -1.117881 1.419498 3 1 0 -0.864109 -2.585532 0.600600 4 6 0 -1.515964 -0.735581 -0.222939 5 1 0 -2.136726 -1.186825 -1.003310 6 6 0 -1.518337 0.732728 -0.222064 7 1 0 -2.142780 1.182887 -1.000129 8 6 0 -0.839858 1.504467 0.630839 9 1 0 -0.206012 1.117302 1.416912 10 1 0 -0.869919 2.583799 0.601666 11 6 0 2.247874 0.665855 -0.423183 12 1 0 3.019730 1.265198 0.040574 13 1 0 1.468727 1.258302 -0.887774 14 6 0 2.249199 -0.661525 -0.422549 15 1 0 1.471220 -1.255973 -0.886547 16 1 0 3.022249 -1.258878 0.041781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081455 0.000000 3 H 1.080144 1.804428 0.000000 4 C 1.335423 2.134548 2.127310 0.000000 5 H 2.112117 3.097959 2.479609 1.094506 0.000000 6 C 2.490756 2.799686 3.480752 1.468311 2.162737 7 H 3.405193 3.859290 4.289325 2.162740 2.369722 8 C 3.010613 2.810480 4.090183 2.490758 3.405196 9 H 2.810490 2.235186 3.848433 2.799690 3.859292 10 H 4.090177 3.848418 5.169334 3.480752 4.289330 11 C 3.917767 3.550377 4.615635 4.021268 4.795173 12 H 4.786195 4.241977 5.497814 4.964381 5.804408 13 H 3.907428 3.711993 4.736289 3.650473 4.357899 14 C 3.369204 3.104173 3.800174 3.771177 4.455284 15 H 2.774201 2.855594 3.071334 3.103941 3.610496 16 H 3.912349 3.513988 4.144402 4.575947 5.264260 6 7 8 9 10 6 C 0.000000 7 H 1.094512 0.000000 8 C 1.335425 2.112126 0.000000 9 H 2.134558 3.097976 1.081466 0.000000 10 H 2.127308 2.479612 1.080144 1.804442 0.000000 11 C 3.772170 4.458478 3.368727 3.100211 3.801244 12 H 4.576741 5.267006 3.911788 3.510212 4.145226 13 H 3.105149 3.614041 2.774229 2.852403 3.073213 14 C 4.022246 4.798430 3.917068 3.546252 4.616280 15 H 3.651564 4.361414 3.906862 3.708297 4.737041 16 H 4.965182 5.807350 4.785284 4.237792 5.498055 11 12 13 14 15 11 C 0.000000 12 H 1.081687 0.000000 13 H 1.083470 1.807620 0.000000 14 C 1.327381 2.126139 2.123984 0.000000 15 H 2.123987 3.100604 2.514277 1.083473 0.000000 16 H 2.126134 2.524077 3.100596 1.081684 1.807621 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1094929 2.0176692 1.5144902 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2998574255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000407 0.000000 -0.000057 Rot= 1.000000 -0.000001 -0.000243 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714642592841E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.32D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.93D-06 Max=3.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.48D-07 Max=5.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=9.08D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109670 0.000012361 -0.000041025 2 1 -0.000008964 -0.000001234 -0.000013359 3 1 -0.000008551 0.000000784 -0.000002891 4 6 -0.000174369 -0.000010619 0.000043397 5 1 -0.000015270 0.000001656 0.000014804 6 6 -0.000177917 0.000012737 0.000048798 7 1 -0.000014993 -0.000002624 0.000018302 8 6 -0.000107844 -0.000014853 -0.000043880 9 1 -0.000009425 0.000001886 -0.000016660 10 1 -0.000008727 -0.000000988 -0.000002328 11 6 0.000275403 0.000219283 0.000000929 12 1 -0.000229359 -0.000150874 -0.000214894 13 1 0.000272092 -0.000143261 0.000209945 14 6 0.000273621 -0.000218578 0.000002048 15 1 0.000272756 0.000145425 0.000210896 16 1 -0.000228782 0.000148899 -0.000214082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275403 RMS 0.000134101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000514 at pt 128 Maximum DWI gradient std dev = 0.543124957 at pt 125 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837478 -1.506148 0.631132 2 1 0 -0.207591 -1.117890 1.419812 3 1 0 -0.864013 -2.585536 0.600628 4 6 0 -1.515559 -0.735581 -0.223120 5 1 0 -2.136010 -1.186825 -1.003717 6 6 0 -1.517923 0.732728 -0.222251 7 1 0 -2.142026 1.182888 -1.000560 8 6 0 -0.839791 1.504471 0.630898 9 1 0 -0.206317 1.117310 1.417248 10 1 0 -0.869814 2.583803 0.601689 11 6 0 2.247420 0.665855 -0.423066 12 1 0 3.019972 1.265184 0.038028 13 1 0 1.467601 1.258301 -0.885047 14 6 0 2.248746 -0.661526 -0.422432 15 1 0 1.470095 -1.255967 -0.883819 16 1 0 3.022492 -1.258871 0.039235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081442 0.000000 3 H 1.080145 1.804421 0.000000 4 C 1.335408 2.134517 2.127300 0.000000 5 H 2.112081 3.097910 2.479576 1.094492 0.000000 6 C 2.490750 2.799665 3.480748 1.468312 2.162731 7 H 3.405169 3.859250 4.289305 2.162729 2.369722 8 C 3.010619 2.810487 4.090190 2.490751 3.405176 9 H 2.810493 2.235202 3.848441 2.799666 3.859252 10 H 4.090184 3.848427 5.169342 3.480748 4.289314 11 C 3.917336 3.550356 4.615247 4.020450 4.794167 12 H 4.786645 4.243293 5.498173 4.964101 5.803596 13 H 3.905684 3.710112 4.734843 3.648693 4.356459 14 C 3.368703 3.104146 3.799702 3.770305 4.454202 15 H 2.771743 2.853141 3.069103 3.101847 3.608760 16 H 3.912909 3.515581 4.144891 4.575649 5.263372 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 C 1.335407 2.112081 0.000000 9 H 2.134519 3.097913 1.081448 0.000000 10 H 2.127298 2.479574 1.080145 1.804430 0.000000 11 C 3.771287 4.457360 3.368232 3.100225 3.800763 12 H 4.576433 5.266085 3.912355 3.511845 4.145709 13 H 3.103043 3.612262 2.771777 2.849990 3.070968 14 C 4.021419 4.797392 3.916644 3.546268 4.615885 15 H 3.649771 4.359937 3.905119 3.706442 4.735582 16 H 4.964897 5.806514 4.785744 4.239147 5.498412 11 12 13 14 15 11 C 0.000000 12 H 1.081036 0.000000 13 H 1.082838 1.806092 0.000000 14 C 1.327381 2.125800 2.123661 0.000000 15 H 2.123659 3.099698 2.514270 1.082837 0.000000 16 H 2.125800 2.524056 3.099699 1.081036 1.806094 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1096266 2.0184506 1.5149099 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3108685126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000014 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714632539967E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106606 -0.000000200 -0.000027173 2 1 -0.000003857 -0.000000152 -0.000006352 3 1 -0.000008886 -0.000000040 -0.000002395 4 6 -0.000182702 -0.000000322 0.000033721 5 1 -0.000020773 -0.000000010 0.000007192 6 6 -0.000187265 -0.000000019 0.000037742 7 1 -0.000022258 -0.000000017 0.000008475 8 6 -0.000103977 -0.000000253 -0.000028909 9 1 -0.000002512 0.000000108 -0.000007457 10 1 -0.000009233 0.000000002 -0.000002038 11 6 0.000277808 0.000001528 -0.000005983 12 1 0.000047733 -0.000000887 -0.000045763 13 1 -0.000000736 -0.000000916 0.000044162 14 6 0.000276653 -0.000000757 -0.000004209 15 1 -0.000000933 0.000000990 0.000044464 16 1 0.000047545 0.000000946 -0.000045477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277808 RMS 0.000073952 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000164 Magnitude of corrector gradient = 0.0005138181 Magnitude of analytic gradient = 0.0005123534 Magnitude of difference = 0.0000065001 Angle between gradients (degrees)= 0.7072 Pt 42 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000688 at pt 128 Maximum DWI gradient std dev = 0.847855490 at pt 105 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26103 NET REACTION COORDINATE UP TO THIS POINT = 10.97115 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844545 -1.506158 0.629633 2 1 0 -0.210981 -1.117981 1.415425 3 1 0 -0.870981 -2.585562 0.599009 4 6 0 -1.527248 -0.735598 -0.220940 5 1 0 -2.151586 -1.186842 -0.998464 6 6 0 -1.529976 0.732722 -0.219752 7 1 0 -2.159026 1.182891 -0.994105 8 6 0 -0.846644 1.504447 0.629262 9 1 0 -0.208414 1.117356 1.411826 10 1 0 -0.877110 2.583793 0.600408 11 6 0 2.265459 0.665878 -0.423747 12 1 0 3.055331 1.265216 0.008490 13 1 0 1.468553 1.258273 -0.857215 14 6 0 2.266690 -0.661494 -0.422969 15 1 0 1.470858 -1.255879 -0.855702 16 1 0 3.057671 -1.258850 0.009970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081459 0.000000 3 H 1.080162 1.804419 0.000000 4 C 1.335410 2.134587 2.127291 0.000000 5 H 2.112113 3.097991 2.479574 1.094515 0.000000 6 C 2.490754 2.799760 3.480755 1.468324 2.162757 7 H 3.405198 3.859369 4.289326 2.162760 2.369749 8 C 3.010606 2.810560 4.090193 2.490756 3.405202 9 H 2.810572 2.235342 3.848541 2.799766 3.859372 10 H 4.090185 3.848521 5.169359 3.480754 4.289332 11 C 3.936937 3.563350 4.631971 4.048443 4.824227 12 H 4.824454 4.281107 5.531105 5.005589 5.842818 13 H 3.899130 3.692195 4.729596 3.654475 4.370806 14 C 3.391343 3.118802 3.819877 3.800036 4.486463 15 H 2.762236 2.829419 3.060793 3.108417 3.625914 16 H 3.958842 3.560790 4.188250 4.620453 5.306456 6 7 8 9 10 6 C 0.000000 7 H 1.094522 0.000000 8 C 1.335412 2.112123 0.000000 9 H 2.134600 3.098014 1.081473 0.000000 10 H 2.127289 2.479578 1.080161 1.804437 0.000000 11 C 3.801502 4.490956 3.390754 3.113392 3.821392 12 H 4.621762 5.310508 3.958282 3.555734 4.189642 13 H 3.110263 3.630943 2.762309 2.824999 3.063299 14 C 4.049668 4.828552 3.935904 3.557656 4.632782 15 H 3.655677 4.375251 3.898119 3.686988 4.730358 16 H 5.006559 5.846725 4.823174 4.275379 5.531457 11 12 13 14 15 11 C 0.000000 12 H 1.081634 0.000000 13 H 1.083461 1.807584 0.000000 14 C 1.327372 2.126104 2.123935 0.000000 15 H 2.123941 3.100532 2.514154 1.083466 0.000000 16 H 2.126096 2.524067 3.100518 1.081629 1.807587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1182200 1.9907209 1.4980979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1321480755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000401 0.000000 -0.000055 Rot= 1.000000 -0.000001 -0.000219 -0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714181362058E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.94D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.43D-07 Max=5.76D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.05D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.73D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.48D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106354 0.000008245 -0.000026960 2 1 -0.000008516 -0.000000696 -0.000008634 3 1 -0.000008282 0.000000557 -0.000002173 4 6 -0.000153850 -0.000006914 0.000034072 5 1 -0.000013570 0.000000956 0.000010229 6 6 -0.000158707 0.000009684 0.000041280 7 1 -0.000013362 -0.000002147 0.000014733 8 6 -0.000103810 -0.000011406 -0.000030687 9 1 -0.000008940 0.000001487 -0.000012848 10 1 -0.000008532 -0.000000799 -0.000001427 11 6 0.000253735 0.000197895 -0.000005666 12 1 -0.000215517 -0.000136356 -0.000183043 13 1 0.000254030 -0.000128759 0.000177765 14 6 0.000250674 -0.000197092 -0.000004040 15 1 0.000255333 0.000131676 0.000179186 16 1 -0.000214331 0.000133670 -0.000181789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255333 RMS 0.000121199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 36 Maximum DWI gradient std dev = 0.579863525 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.844468 -1.506162 0.629675 2 1 0 -0.211196 -1.117991 1.415694 3 1 0 -0.870888 -2.585567 0.599028 4 6 0 -1.526890 -0.735598 -0.221103 5 1 0 -2.150966 -1.186841 -0.998826 6 6 0 -1.529605 0.732723 -0.219924 7 1 0 -2.158353 1.182891 -0.994501 8 6 0 -0.846576 1.504451 0.629309 9 1 0 -0.208679 1.117366 1.412128 10 1 0 -0.877005 2.583798 0.600418 11 6 0 2.265047 0.665878 -0.423632 12 1 0 3.055526 1.265201 0.006036 13 1 0 1.467551 1.258277 -0.854580 14 6 0 2.266278 -0.661494 -0.422854 15 1 0 1.469858 -1.255873 -0.853066 16 1 0 3.057867 -1.258846 0.007516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081451 0.000000 3 H 1.080163 1.804416 0.000000 4 C 1.335400 2.134568 2.127284 0.000000 5 H 2.112089 3.097960 2.479550 1.094507 0.000000 6 C 2.490750 2.799748 3.480752 1.468324 2.162754 7 H 3.405180 3.859342 4.289310 2.162751 2.369748 8 C 3.010614 2.810572 4.090202 2.490752 3.405189 9 H 2.810580 2.235361 3.848553 2.799750 3.859346 10 H 4.090194 3.848535 5.169369 3.480752 4.289321 11 C 3.936533 3.563297 4.631610 4.047707 4.823337 12 H 4.824866 4.282314 5.531436 5.005330 5.842073 13 H 3.897508 3.690391 4.728256 3.652876 4.369562 14 C 3.390874 3.118738 3.819439 3.799252 4.485508 15 H 2.759940 2.827052 3.058718 3.106535 3.624414 16 H 3.959352 3.562244 4.188699 4.620179 5.305644 6 7 8 9 10 6 C 0.000000 7 H 1.094507 0.000000 8 C 1.335399 2.112089 0.000000 9 H 2.134570 3.097965 1.081459 0.000000 10 H 2.127282 2.479548 1.080162 1.804427 0.000000 11 C 3.800703 4.489951 3.390293 3.113387 3.820941 12 H 4.621474 5.309650 3.958802 3.557244 4.190083 13 H 3.108366 3.629386 2.760021 2.822688 3.061204 14 C 4.048920 4.827619 3.935509 3.557656 4.632412 15 H 3.654061 4.373956 3.896497 3.685220 4.729001 16 H 5.006294 5.845945 4.823600 4.276639 5.531787 11 12 13 14 15 11 C 0.000000 12 H 1.081046 0.000000 13 H 1.082891 1.806204 0.000000 14 C 1.327372 2.125797 2.123646 0.000000 15 H 2.123643 3.099711 2.514151 1.082891 0.000000 16 H 2.125797 2.524049 3.099713 1.081046 1.806207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1183497 1.9914188 1.4984729 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1421178741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.714173068610E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105411 -0.000000220 -0.000016436 2 1 -0.000005509 -0.000000143 -0.000004064 3 1 -0.000008604 -0.000000038 -0.000001652 4 6 -0.000159651 -0.000000271 0.000027462 5 1 -0.000017057 -0.000000008 0.000005257 6 6 -0.000165793 -0.000000036 0.000032923 7 1 -0.000019063 -0.000000003 0.000006993 8 6 -0.000101810 -0.000000381 -0.000018729 9 1 -0.000003687 0.000000073 -0.000005553 10 1 -0.000009067 -0.000000013 -0.000001161 11 6 0.000255708 0.000001498 -0.000011731 12 1 0.000040684 -0.000000817 -0.000040446 13 1 0.000002577 -0.000000780 0.000037909 14 6 0.000253989 -0.000000610 -0.000009103 15 1 0.000002288 0.000000902 0.000038354 16 1 0.000040406 0.000000848 -0.000040023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255708 RMS 0.000067309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000129 Magnitude of corrector gradient = 0.0004673609 Magnitude of analytic gradient = 0.0004663292 Magnitude of difference = 0.0000055939 Angle between gradients (degrees)= 0.6748 Pt 43 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000535 at pt 128 Maximum DWI gradient std dev = 0.860120894 at pt 121 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26109 NET REACTION COORDINATE UP TO THIS POINT = 11.23225 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 2 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852210 -1.506177 0.628729 2 1 0 -0.216389 -1.118095 1.412741 3 1 0 -0.878332 -2.585597 0.597786 4 6 0 -1.538211 -0.735615 -0.219164 5 1 0 -2.165056 -1.186853 -0.994684 6 6 0 -1.541490 0.732716 -0.217488 7 1 0 -2.174650 1.182904 -0.988488 8 6 0 -0.853982 1.504414 0.628154 9 1 0 -0.211862 1.117389 1.407567 10 1 0 -0.884950 2.583773 0.599707 11 6 0 2.283481 0.665911 -0.424738 12 1 0 3.089525 1.265220 -0.023509 13 1 0 1.470683 1.258289 -0.827648 14 6 0 2.284553 -0.661454 -0.423719 15 1 0 1.472676 -1.255769 -0.825658 16 1 0 3.091564 -1.258830 -0.021574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081458 0.000000 3 H 1.080179 1.804406 0.000000 4 C 1.335398 2.134624 2.127271 0.000000 5 H 2.112109 3.098020 2.479537 1.094524 0.000000 6 C 2.490750 2.799828 3.480754 1.468335 2.162779 7 H 3.405202 3.859441 4.289324 2.162783 2.369785 8 C 3.010592 2.810632 4.090196 2.490752 3.405207 9 H 2.810647 2.235495 3.848640 2.799836 3.859445 10 H 4.090184 3.848613 5.169374 3.480752 4.289333 11 C 3.957312 3.578876 4.649185 4.075765 4.852531 12 H 4.862441 4.321119 5.564054 5.045549 5.879326 13 H 3.893474 3.675970 4.724954 3.660512 4.384658 14 C 3.414745 3.136211 3.840526 3.828951 4.516754 15 H 2.753732 2.807548 3.053175 3.115098 3.642310 16 H 4.004675 3.608270 4.231311 4.663433 5.346417 6 7 8 9 10 6 C 0.000000 7 H 1.094533 0.000000 8 C 1.335401 2.112123 0.000000 9 H 2.134640 3.098050 1.081477 0.000000 10 H 2.127267 2.479541 1.080178 1.804430 0.000000 11 C 3.831165 4.523277 3.413992 3.128564 3.842738 12 H 4.665565 5.352523 4.004139 3.601248 4.233607 13 H 3.117966 3.649659 2.753907 2.801249 3.056674 14 C 4.077358 4.858509 3.955732 3.570711 4.650230 15 H 3.661850 4.390516 3.891724 3.668357 4.725690 16 H 5.046764 5.884726 4.860554 4.312943 5.564552 11 12 13 14 15 11 C 0.000000 12 H 1.081602 0.000000 13 H 1.083461 1.807577 0.000000 14 C 1.327365 2.126081 2.123901 0.000000 15 H 2.123911 3.100489 2.514060 1.083471 0.000000 16 H 2.126068 2.524052 3.100467 1.081594 1.807583 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1259130 1.9635816 1.4816840 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9578253836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000393 0.000000 -0.000052 Rot= 1.000000 -0.000002 -0.000199 -0.000001 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713771535850E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=1.96D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.94D-04 Max=1.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.87D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.95D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.40D-07 Max=5.74D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=9.01D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.72D-08 Max=1.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=1.47D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100619 0.000004565 -0.000015115 2 1 -0.000008022 -0.000000271 -0.000004513 3 1 -0.000007749 0.000000382 -0.000001631 4 6 -0.000132577 -0.000003620 0.000024633 5 1 -0.000011697 0.000000373 0.000006055 6 6 -0.000139563 0.000007245 0.000034612 7 1 -0.000011714 -0.000001859 0.000012017 8 6 -0.000096859 -0.000008669 -0.000020206 9 1 -0.000008266 0.000001233 -0.000010030 10 1 -0.000008126 -0.000000671 -0.000000613 11 6 0.000229398 0.000183459 -0.000010095 12 1 -0.000208342 -0.000126873 -0.000159094 13 1 0.000241816 -0.000118641 0.000153359 14 6 0.000224294 -0.000182475 -0.000007700 15 1 0.000244179 0.000122870 0.000155494 16 1 -0.000206154 0.000122952 -0.000157174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244179 RMS 0.000111070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000385 at pt 40 Maximum DWI gradient std dev = 0.575140764 at pt 163 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852128 -1.506182 0.628763 2 1 0 -0.216560 -1.118106 1.412978 3 1 0 -0.878241 -2.585602 0.597800 4 6 0 -1.537882 -0.735614 -0.219316 5 1 0 -2.164502 -1.186851 -0.995014 6 6 0 -1.541141 0.732716 -0.217654 7 1 0 -2.174016 1.182904 -0.988871 8 6 0 -0.853913 1.504419 0.628196 9 1 0 -0.212108 1.117400 1.407855 10 1 0 -0.884841 2.583779 0.599708 11 6 0 2.283090 0.665911 -0.424624 12 1 0 3.089669 1.265204 -0.025925 13 1 0 1.469774 1.258297 -0.825051 14 6 0 2.284163 -0.661454 -0.423606 15 1 0 1.471769 -1.255761 -0.823060 16 1 0 3.091709 -1.258830 -0.023989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081454 0.000000 3 H 1.080179 1.804406 0.000000 4 C 1.335392 2.134614 2.127266 0.000000 5 H 2.112096 3.098004 2.479521 1.094520 0.000000 6 C 2.490748 2.799825 3.480752 1.468335 2.162778 7 H 3.405189 3.859425 4.289311 2.162774 2.369782 8 C 3.010602 2.810648 4.090206 2.490751 3.405200 9 H 2.810657 2.235516 3.848655 2.799826 3.859430 10 H 4.090195 3.848631 5.169386 3.480752 4.289327 11 C 3.956918 3.578791 4.648838 4.075076 4.851715 12 H 4.862814 4.322240 5.564355 5.045285 5.878607 13 H 3.891934 3.674206 4.723689 3.659042 4.383560 14 C 3.414288 3.136110 3.840106 3.828218 4.515879 15 H 2.751544 2.805222 3.051207 3.113367 3.640986 16 H 4.005137 3.609615 4.231720 4.663155 5.345636 6 7 8 9 10 6 C 0.000000 7 H 1.094521 0.000000 8 C 1.335391 2.112096 0.000000 9 H 2.134617 3.098011 1.081465 0.000000 10 H 2.127262 2.479518 1.080179 1.804422 0.000000 11 C 3.830410 4.522328 3.413549 3.128551 3.842299 12 H 4.665266 5.351674 4.004615 3.602679 4.234004 13 H 3.116211 3.648250 2.751731 2.799008 3.054677 14 C 4.076650 4.857627 3.955353 3.570705 4.649870 15 H 3.660353 4.389343 3.890185 3.666649 4.724399 16 H 5.046490 5.883955 4.860950 4.314146 5.564854 11 12 13 14 15 11 C 0.000000 12 H 1.081057 0.000000 13 H 1.082934 1.806298 0.000000 14 C 1.327366 2.125794 2.123636 0.000000 15 H 2.123633 3.099724 2.514060 1.082935 0.000000 16 H 2.125795 2.524036 3.099727 1.081057 1.806303 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1260339 1.9642297 1.4820337 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9671295116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000012 0.000000 0.000005 Rot= 1.000000 0.000000 -0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713764302913E-01 A.U. after 9 cycles NFock= 8 Conv=0.52D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101616 -0.000000320 -0.000007541 2 1 -0.000006828 -0.000000147 -0.000001999 3 1 -0.000008067 -0.000000043 -0.000001098 4 6 -0.000136121 -0.000000232 0.000020760 5 1 -0.000013417 0.000000001 0.000003352 6 6 -0.000144756 -0.000000053 0.000028482 7 1 -0.000016245 0.000000006 0.000005801 8 6 -0.000096452 -0.000000517 -0.000010746 9 1 -0.000004252 0.000000038 -0.000004096 10 1 -0.000008708 -0.000000029 -0.000000401 11 6 0.000230856 0.000001580 -0.000015644 12 1 0.000034484 -0.000000800 -0.000035981 13 1 0.000004616 -0.000000687 0.000032765 14 6 0.000228258 -0.000000474 -0.000011727 15 1 0.000004184 0.000000887 0.000033424 16 1 0.000034065 0.000000791 -0.000035351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230856 RMS 0.000060234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000111 Magnitude of corrector gradient = 0.0004181042 Magnitude of analytic gradient = 0.0004173131 Magnitude of difference = 0.0000051420 Angle between gradients (degrees)= 0.6969 Pt 44 Step number 2 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 168 Maximum DWI gradient std dev = 0.867307471 at pt 140 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26114 NET REACTION COORDINATE UP TO THIS POINT = 11.49339 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 2 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001470 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334367 -1.405712 0.509385 2 1 0 -0.049813 -1.044249 1.493485 3 1 0 -0.231743 -2.477697 0.401559 4 6 0 -1.234571 -0.700845 -0.283117 5 1 0 -1.823729 -1.227162 -1.033374 6 6 0 -1.236049 0.698560 -0.282956 7 1 0 -1.826517 1.223824 -1.032922 8 6 0 -0.337135 1.405087 0.509488 9 1 0 -0.051357 1.043917 1.493331 10 1 0 -0.236699 2.477300 0.401940 11 6 0 1.466162 0.699548 -0.243505 12 1 0 2.019425 1.246534 0.510312 13 1 0 1.327881 1.241417 -1.171882 14 6 0 1.467647 -0.696826 -0.243088 15 1 0 1.330791 -1.239548 -1.171185 16 1 0 2.022095 -1.242100 0.511104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086315 0.000000 3 H 1.082271 1.811126 0.000000 4 C 1.391138 2.162844 2.152127 0.000000 5 H 2.151786 3.092774 2.481389 1.089496 0.000000 6 C 2.422559 2.756860 3.400853 1.399405 2.148697 7 H 3.394066 3.831914 4.278118 2.148711 2.450987 8 C 2.810800 2.655193 3.885713 2.422511 3.393983 9 H 2.654982 2.088167 3.691379 2.756803 3.831885 10 H 3.885726 3.691572 4.955000 3.400832 4.278064 11 C 2.870691 2.890700 3.659765 3.042471 3.893519 12 H 3.546088 3.239762 4.353100 3.874312 4.824102 13 H 3.549227 3.771802 4.328967 3.335931 4.005709 14 C 2.077496 2.332183 2.544602 2.702517 3.426217 15 H 2.371639 3.007437 2.539301 2.767660 3.157553 16 H 2.362135 2.301526 2.572642 3.395529 4.144394 6 7 8 9 10 6 C 0.000000 7 H 1.089497 0.000000 8 C 1.391112 2.151777 0.000000 9 H 2.162860 3.092817 1.086306 0.000000 10 H 2.152138 2.481442 1.082264 1.811097 0.000000 11 C 2.702499 3.426336 2.077658 2.331964 2.544944 12 H 3.395240 4.144075 2.361888 2.301199 2.572280 13 H 2.767420 3.157506 2.371934 3.007435 2.540125 14 C 3.042805 3.894130 2.870827 2.890106 3.660046 15 H 3.336746 4.006983 3.549751 3.771497 4.329747 16 H 3.874557 4.824584 3.545922 3.238803 4.352930 11 12 13 14 15 11 C 0.000000 12 H 1.083297 0.000000 13 H 1.083802 1.818800 0.000000 14 C 1.396375 2.156089 2.153829 0.000000 15 H 2.153836 3.079326 2.480967 1.083808 0.000000 16 H 2.156036 2.488635 3.079323 1.083302 1.818792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4149908 3.9045941 2.4736287 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1645349526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.002130 -0.000003 0.000320 Rot= 0.999953 0.000000 0.009670 0.000006 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111553130604 A.U. after 17 cycles NFock= 16 Conv=0.24D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.32D-03 Max=3.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.85D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.07D-05 Max=1.57D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.85D-06 Max=1.58D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.56D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.56D-07 Max=1.48D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=2.25D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.00D-09 Max=2.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015781189 0.003696321 -0.003226754 2 1 -0.001153370 -0.000425371 0.000480963 3 1 0.000256345 0.000205753 -0.000173384 4 6 -0.002120113 0.005652577 -0.002592770 5 1 -0.000445475 -0.000183802 0.000571747 6 6 -0.002109725 -0.005665684 -0.002599482 7 1 -0.000441326 0.000181851 0.000568356 8 6 0.015791473 -0.003664264 -0.003221230 9 1 -0.001166574 0.000425183 0.000492593 10 1 0.000258850 -0.000206152 -0.000179498 11 6 -0.014000231 0.008114002 0.005652441 12 1 0.000811237 -0.000325760 -0.000489425 13 1 0.000864421 -0.000317218 -0.000222545 14 6 -0.013991191 -0.008131513 0.005648936 15 1 0.000865794 0.000321733 -0.000224667 16 1 0.000798694 0.000322343 -0.000485281 ------------------------------------------------------------------- Cartesian Forces: Max 0.015791473 RMS 0.005060157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019179 at pt 46 Maximum DWI gradient std dev = 0.026831649 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 0.26128 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317095 -1.401674 0.505586 2 1 0 -0.064626 -1.049337 1.502090 3 1 0 -0.228845 -2.475442 0.399403 4 6 0 -1.236849 -0.694694 -0.285911 5 1 0 -1.830154 -1.229969 -1.025993 6 6 0 -1.238310 0.692397 -0.285755 7 1 0 -1.832890 1.226604 -1.025587 8 6 0 -0.319855 1.401081 0.505695 9 1 0 -0.066306 1.049015 1.502020 10 1 0 -0.233760 2.475038 0.399721 11 6 0 1.450729 0.708192 -0.237238 12 1 0 2.031415 1.243186 0.504856 13 1 0 1.339339 1.238135 -1.176329 14 6 0 1.452223 -0.705491 -0.236828 15 1 0 1.342265 -1.236213 -1.175656 16 1 0 2.033963 -1.238768 0.505681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086694 0.000000 3 H 1.082608 1.810156 0.000000 4 C 1.404363 2.167216 2.157960 0.000000 5 H 2.159761 3.088839 2.479345 1.089152 0.000000 6 C 2.420743 2.758181 3.394653 1.387093 2.143298 7 H 3.398525 3.833512 4.278867 2.143309 2.456575 8 C 2.802757 2.657535 3.879048 2.420701 3.398455 9 H 2.657377 2.098352 3.696482 2.758150 3.833508 10 H 3.879052 3.696625 4.950482 3.394625 4.278810 11 C 2.851057 2.900082 3.655381 3.032084 3.891375 12 H 3.537059 3.262442 4.352940 3.881011 4.834430 13 H 3.541356 3.791777 4.328139 3.341469 4.019929 14 C 2.041160 2.333002 2.522599 2.689541 3.416410 15 H 2.368001 3.030609 2.546544 2.781496 3.175954 16 H 2.356695 2.330835 2.580883 3.408936 4.156622 6 7 8 9 10 6 C 0.000000 7 H 1.089153 0.000000 8 C 1.404345 2.159755 0.000000 9 H 2.167236 3.088876 1.086694 0.000000 10 H 2.157963 2.479376 1.082601 1.810151 0.000000 11 C 2.689523 3.416490 2.041326 2.332933 2.522888 12 H 3.408744 4.156367 2.356566 2.330767 2.580606 13 H 2.781227 3.175830 2.368266 3.030703 2.547254 14 C 3.032400 3.891928 2.851183 2.899623 3.655611 15 H 3.342279 4.021144 3.541879 3.791608 4.328862 16 H 3.881178 4.834811 3.536844 3.261560 4.352717 11 12 13 14 15 11 C 0.000000 12 H 1.083567 0.000000 13 H 1.084038 1.818070 0.000000 14 C 1.413684 2.164001 2.161732 0.000000 15 H 2.161737 3.073511 2.474350 1.084045 0.000000 16 H 2.163965 2.481956 3.073550 1.083571 1.818062 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4259964 3.9383235 2.4886688 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2406632971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000204 0.000000 0.000165 Rot= 1.000000 0.000001 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107299334904 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.20D-03 Max=3.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.38D-04 Max=5.28D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.32D-04 Max=1.06D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.97D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.92D-06 Max=2.07D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.97D-07 Max=6.59D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.49D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.16D-08 Max=1.36D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.66D-09 Max=2.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032885636 0.007886759 -0.007420713 2 1 -0.002352958 -0.000872866 0.001117890 3 1 0.000490498 0.000407286 -0.000359703 4 6 -0.004043107 0.010438141 -0.005160312 5 1 -0.001043807 -0.000454389 0.001255767 6 6 -0.004016179 -0.010452336 -0.005166514 7 1 -0.001040287 0.000451066 0.001252189 8 6 0.032896689 -0.007825464 -0.007419372 9 1 -0.002361416 0.000870880 0.001121098 10 1 0.000494644 -0.000407296 -0.000363606 11 6 -0.029487931 0.016229286 0.012079546 12 1 0.001764587 -0.000646249 -0.000962779 13 1 0.001761392 -0.000633653 -0.000540946 14 6 -0.029467345 -0.016277779 0.012070393 15 1 0.001762877 0.000639985 -0.000542754 16 1 0.001756707 0.000646627 -0.000960184 ------------------------------------------------------------------- Cartesian Forces: Max 0.032896689 RMS 0.010505435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013460 at pt 17 Maximum DWI gradient std dev = 0.010490821 at pt 17 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 0.52254 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299723 -1.397562 0.501559 2 1 0 -0.079126 -1.054671 1.509622 3 1 0 -0.225814 -2.473096 0.397172 4 6 0 -1.238955 -0.689341 -0.288636 5 1 0 -1.837099 -1.233045 -1.017956 6 6 0 -1.240403 0.687038 -0.288483 7 1 0 -1.839818 1.229658 -1.017567 8 6 0 -0.302478 1.397002 0.501667 9 1 0 -0.080846 1.054331 1.509574 10 1 0 -0.230707 2.472692 0.397470 11 6 0 1.435123 0.716699 -0.230806 12 1 0 2.042842 1.239311 0.499191 13 1 0 1.350219 1.234303 -1.180130 14 6 0 1.436628 -0.714024 -0.230401 15 1 0 1.353155 -1.232345 -1.179469 16 1 0 2.045345 -1.234884 0.500027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087395 0.000000 3 H 1.083112 1.808588 0.000000 4 C 1.417089 2.170806 2.162999 0.000000 5 H 2.167837 3.083980 2.477206 1.088713 0.000000 6 C 2.419628 2.759582 3.389094 1.376380 2.138900 7 H 3.403222 3.834694 4.279823 2.138910 2.462704 8 C 2.794565 2.660180 3.872267 2.419586 3.403155 9 H 2.660034 2.109003 3.701513 2.759560 3.834699 10 H 3.872268 3.701641 4.945790 3.389065 4.279767 11 C 2.831281 2.908572 3.650734 3.021753 3.889542 12 H 3.527140 3.284215 4.351916 3.887231 4.844400 13 H 3.532295 3.810144 4.326265 3.346490 4.033993 14 C 2.004472 2.332645 2.500379 2.676331 3.406892 15 H 2.363294 3.051919 2.553116 2.794185 3.194339 16 H 2.350704 2.359054 2.588805 3.421437 4.168650 6 7 8 9 10 6 C 0.000000 7 H 1.088714 0.000000 8 C 1.417071 2.167831 0.000000 9 H 2.170826 3.084017 1.087391 0.000000 10 H 2.163002 2.477236 1.083105 1.808585 0.000000 11 C 2.676312 3.406957 2.004641 2.332613 2.500646 12 H 3.421276 4.168416 2.350616 2.359055 2.588551 13 H 2.793896 3.194179 2.363540 3.052023 2.553772 14 C 3.022060 3.890068 2.831403 2.908147 3.650943 15 H 3.347302 4.035188 3.532818 3.810013 4.326968 16 H 3.887373 4.844744 3.526910 3.283349 4.351672 11 12 13 14 15 11 C 0.000000 12 H 1.084131 0.000000 13 H 1.084592 1.816554 0.000000 14 C 1.430724 2.171477 2.169201 0.000000 15 H 2.169205 3.066374 2.466651 1.084599 0.000000 16 H 2.171443 2.474196 3.066434 1.084139 1.816547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4372423 3.9731627 2.5035621 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3270439585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000157 0.000000 0.000164 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.100380442916 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.22D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.88D-03 Max=3.20D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.66D-04 Max=4.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.10D-04 Max=9.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.75D-05 Max=1.18D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.98D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.15D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.72D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.44D-09 Max=1.83D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.046254034 0.011465292 -0.011341109 2 1 -0.003171351 -0.001238133 0.001419431 3 1 0.000731529 0.000572986 -0.000531789 4 6 -0.004990381 0.012401422 -0.006878108 5 1 -0.001587401 -0.000717108 0.001898869 6 6 -0.004959482 -0.012417048 -0.006884817 7 1 -0.001584230 0.000712420 0.001895408 8 6 0.046269957 -0.011377988 -0.011344782 9 1 -0.003178813 0.001233623 0.001423512 10 1 0.000736325 -0.000572633 -0.000535488 11 6 -0.041964776 0.021901785 0.017449020 12 1 0.002375899 -0.000977051 -0.001339188 13 1 0.002316925 -0.000960277 -0.000664742 14 6 -0.041933948 -0.021974312 0.017438046 15 1 0.002318588 0.000968078 -0.000666963 16 1 0.002367125 0.000978944 -0.001337300 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269957 RMS 0.014729805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021085 at pt 28 Maximum DWI gradient std dev = 0.006505080 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 0.78381 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.282257 -1.393173 0.497081 2 1 0 -0.092884 -1.060107 1.515890 3 1 0 -0.222299 -2.470530 0.394670 4 6 0 -1.240706 -0.684995 -0.291160 5 1 0 -1.844490 -1.236452 -1.009167 6 6 0 -1.242143 0.682686 -0.291010 7 1 0 -1.847197 1.233045 -1.008792 8 6 0 -0.285006 1.392646 0.497187 9 1 0 -0.094634 1.059747 1.515859 10 1 0 -0.227171 2.470128 0.394954 11 6 0 1.419163 0.724755 -0.224124 12 1 0 2.053304 1.234900 0.493455 13 1 0 1.360140 1.229946 -1.183077 14 6 0 1.420680 -0.722108 -0.223723 15 1 0 1.363083 -1.227955 -1.182425 16 1 0 2.055770 -1.230464 0.494299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088471 0.000000 3 H 1.083873 1.806426 0.000000 4 C 1.428798 2.173392 2.166945 0.000000 5 H 2.175756 3.078171 2.474916 1.088207 0.000000 6 C 2.419020 2.760980 3.384229 1.367682 2.135806 7 H 3.407889 3.835385 4.280942 2.135815 2.469499 8 C 2.785820 2.662830 3.865045 2.418976 3.407822 9 H 2.662692 2.119855 3.706240 2.760964 3.835399 10 H 3.865044 3.706359 4.940661 3.384200 4.280890 11 C 2.810799 2.915420 3.645155 3.011112 3.887681 12 H 3.515911 3.304324 4.349522 3.892572 4.853685 13 H 3.521527 3.826232 4.322838 3.350659 4.047595 14 C 1.967202 2.330531 2.477655 2.662499 3.397471 15 H 2.356944 3.070655 2.558254 2.805152 3.212261 16 H 2.343683 2.385243 2.595629 3.432380 4.180009 6 7 8 9 10 6 C 0.000000 7 H 1.088208 0.000000 8 C 1.428779 2.175750 0.000000 9 H 2.173414 3.078210 1.088465 0.000000 10 H 2.166948 2.474947 1.083866 1.806425 0.000000 11 C 2.662479 3.397525 1.967374 2.330524 2.477903 12 H 3.432243 4.179792 2.343627 2.385293 2.595392 13 H 2.804845 3.212071 2.357173 3.070764 2.558865 14 C 3.011412 3.888184 2.810918 2.915018 3.645346 15 H 3.351473 4.048774 3.522051 3.826128 4.323523 16 H 3.892696 4.853999 3.515671 3.303466 4.349261 11 12 13 14 15 11 C 0.000000 12 H 1.085035 0.000000 13 H 1.085491 1.814183 0.000000 14 C 1.446864 2.178173 2.175900 0.000000 15 H 2.175905 3.057880 2.457902 1.085499 0.000000 16 H 2.178137 2.465366 3.057958 1.085044 1.814174 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4499094 4.0104247 2.5189196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4346405790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000110 0.000000 0.000166 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.916069013648E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=2.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.90D-04 Max=3.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.68D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.83D-06 Max=2.51D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.22D-07 Max=3.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=8.16D-08 Max=6.26D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=9.12D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=7.85D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054792022 0.014293075 -0.014758382 2 1 -0.003502755 -0.001461117 0.001368455 3 1 0.001002313 0.000721472 -0.000700662 4 6 -0.004816479 0.011838196 -0.007523834 5 1 -0.001977229 -0.000929807 0.002429369 6 6 -0.004787188 -0.011853493 -0.007530711 7 1 -0.001974626 0.000924198 0.002426055 8 6 0.054813927 -0.014189629 -0.014764990 9 1 -0.003509939 0.001455685 0.001372357 10 1 0.001007479 -0.000720586 -0.000704210 11 6 -0.050522668 0.024426546 0.021338996 12 1 0.002533656 -0.001269758 -0.001561882 13 1 0.002451124 -0.001248311 -0.000576603 14 6 -0.050486672 -0.024514989 0.021325135 15 1 0.002452646 0.001256826 -0.000578994 16 1 0.002524387 0.001271692 -0.001560100 ------------------------------------------------------------------- Cartesian Forces: Max 0.054813927 RMS 0.017435686 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018829 at pt 45 Maximum DWI gradient std dev = 0.004531808 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.04507 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264750 -1.388500 0.492128 2 1 0 -0.105597 -1.065530 1.520777 3 1 0 -0.218152 -2.467724 0.391832 4 6 0 -1.242068 -0.681577 -0.293462 5 1 0 -1.852199 -1.240160 -0.999635 6 6 0 -1.243496 0.679263 -0.293314 7 1 0 -1.854898 1.236731 -0.999271 8 6 0 -0.267491 1.388005 0.492232 9 1 0 -0.107372 1.065149 1.520759 10 1 0 -0.223005 2.467327 0.392102 11 6 0 1.402871 0.732284 -0.217194 12 1 0 2.062491 1.230004 0.487794 13 1 0 1.368830 1.225111 -1.185073 14 6 0 1.404399 -0.729666 -0.216797 15 1 0 1.371778 -1.223089 -1.184431 16 1 0 2.064923 -1.225561 0.488644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089843 0.000000 3 H 1.084876 1.803700 0.000000 4 C 1.439459 2.174959 2.169874 0.000000 5 H 2.183427 3.071415 2.472489 1.087638 0.000000 6 C 2.418782 2.762252 3.379983 1.360840 2.133915 7 H 3.412429 3.835504 4.282183 2.133923 2.476892 8 C 2.776507 2.665323 3.857352 2.418736 3.412363 9 H 2.665191 2.130679 3.710518 2.762242 3.835526 10 H 3.857349 3.710628 4.935053 3.379952 4.282133 11 C 2.789592 2.920300 3.638500 3.000087 3.885645 12 H 3.503232 3.322218 4.345542 3.896743 4.861991 13 H 3.508924 3.839609 4.317659 3.353687 4.060416 14 C 1.929430 2.326383 2.454374 2.648014 3.388049 15 H 2.348709 3.086359 2.561562 2.814116 3.229314 16 H 2.335367 2.408748 2.600918 3.441482 4.190350 6 7 8 9 10 6 C 0.000000 7 H 1.087639 0.000000 8 C 1.439439 2.183421 0.000000 9 H 2.174982 3.071456 1.089836 0.000000 10 H 2.169878 2.472521 1.084868 1.803702 0.000000 11 C 2.647993 3.388092 1.929602 2.326395 2.454606 12 H 3.441366 4.190148 2.335337 2.408838 2.600696 13 H 2.813793 3.229098 2.348921 3.086469 2.562132 14 C 3.000381 3.886129 2.789708 2.919917 3.638676 15 H 3.354503 4.061580 3.509446 3.839528 4.318328 16 H 3.896851 4.862280 3.502984 3.321367 4.345268 11 12 13 14 15 11 C 0.000000 12 H 1.086200 0.000000 13 H 1.086659 1.810987 0.000000 14 C 1.461951 2.183996 2.181737 0.000000 15 H 2.181742 3.048128 2.448202 1.086667 0.000000 16 H 2.183959 2.455566 3.048224 1.086209 1.810977 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4643652 4.0504197 2.5348996 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5672007824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000063 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000104 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.817299681460E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=9.51D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.25D-04 Max=3.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.87D-05 Max=6.69D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.35D-05 Max=1.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.46D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.90D-07 Max=2.55D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=5.70D-08 Max=3.92D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=5.87D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059502973 0.016391015 -0.017600053 2 1 -0.003463501 -0.001560131 0.001104724 3 1 0.001282379 0.000846067 -0.000862752 4 6 -0.003928314 0.010023296 -0.007428644 5 1 -0.002221003 -0.001088056 0.002846254 6 6 -0.003903098 -0.010036975 -0.007435487 7 1 -0.002218984 0.001081882 0.002843147 8 6 0.059530832 -0.016279115 -0.017608958 9 1 -0.003470446 0.001554674 0.001108293 10 1 0.001287718 -0.000844582 -0.000866145 11 6 -0.055854540 0.024672875 0.023964494 12 1 0.002363176 -0.001497765 -0.001640839 13 1 0.002277351 -0.001473514 -0.000364965 14 6 -0.055816806 -0.024770821 0.023947544 15 1 0.002278495 0.001482051 -0.000367436 16 1 0.002353767 0.001499099 -0.001639177 ------------------------------------------------------------------- Cartesian Forces: Max 0.059530832 RMS 0.018977905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014007 at pt 45 Maximum DWI gradient std dev = 0.003305165 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26125 NET REACTION COORDINATE UP TO THIS POINT = 1.30632 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247256 -1.383570 0.486710 2 1 0 -0.117051 -1.070848 1.524258 3 1 0 -0.213290 -2.464685 0.388609 4 6 0 -1.243038 -0.678948 -0.295541 5 1 0 -1.860120 -1.244125 -0.989360 6 6 0 -1.244460 0.676631 -0.295395 7 1 0 -1.862813 1.240674 -0.989006 8 6 0 -0.249988 1.383108 0.486811 9 1 0 -0.118848 1.070450 1.524253 10 1 0 -0.218125 2.464294 0.388868 11 6 0 1.386295 0.739255 -0.210032 12 1 0 2.070208 1.224694 0.482352 13 1 0 1.376100 1.219863 -1.186105 14 6 0 1.387835 -0.736666 -0.209641 15 1 0 1.379051 -1.217813 -1.185472 16 1 0 2.072608 -1.220247 0.483207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091446 0.000000 3 H 1.086088 1.800484 0.000000 4 C 1.449135 2.175570 2.171934 0.000000 5 H 2.190790 3.063755 2.469942 1.087014 0.000000 6 C 2.418787 2.763308 3.376246 1.355580 2.133057 7 H 3.416785 3.835012 4.283508 2.133065 2.484801 8 C 2.766680 2.667559 3.849221 2.418740 3.416719 9 H 2.667433 2.141299 3.714268 2.763303 3.835040 10 H 3.849217 3.714371 4.928981 3.376216 4.283461 11 C 2.767729 2.923061 3.630741 2.988647 3.883345 12 H 3.489083 3.337542 4.339893 3.899561 4.869136 13 H 3.494489 3.850055 4.310659 3.355365 4.072232 14 C 1.891272 2.320078 2.430546 2.632908 3.378563 15 H 2.338491 3.098799 2.562806 2.820940 3.245210 16 H 2.325608 2.429138 2.604401 3.448618 4.199450 6 7 8 9 10 6 C 0.000000 7 H 1.087015 0.000000 8 C 1.449114 2.190783 0.000000 9 H 2.175595 3.063798 1.091439 0.000000 10 H 2.171939 2.469976 1.086080 1.800487 0.000000 11 C 2.632885 3.378598 1.891444 2.320106 2.430762 12 H 3.448520 4.199263 2.325602 2.429263 2.604192 13 H 2.820603 3.244971 2.338687 3.098908 2.563337 14 C 2.988936 3.883812 2.767842 2.922695 3.630903 15 H 3.356183 4.073382 3.495009 3.849994 4.311313 16 H 3.899655 4.869403 3.488828 3.336697 4.339608 11 12 13 14 15 11 C 0.000000 12 H 1.087558 0.000000 13 H 1.088029 1.807086 0.000000 14 C 1.475922 2.188931 2.186693 0.000000 15 H 2.186698 3.037296 2.437678 1.088037 0.000000 16 H 2.188893 2.444942 3.037411 1.087568 1.807074 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807903 4.0932453 2.5515686 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7264508616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000017 0.000000 0.000178 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712859457828E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0034 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.52D-02 Max=1.04D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.94D-03 Max=2.02D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.74D-04 Max=2.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.66D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.20D-05 Max=1.13D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.06D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.71D-07 Max=1.88D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 31 RMS=3.98D-08 Max=2.37D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.11D-09 Max=3.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061455258 0.017773926 -0.019812837 2 1 -0.003188072 -0.001570122 0.000747065 3 1 0.001546008 0.000938180 -0.001011684 4 6 -0.002721814 0.007923576 -0.006933699 5 1 -0.002348889 -0.001195526 0.003166596 6 6 -0.002701045 -0.007935047 -0.006940431 7 1 -0.002347403 0.001189069 0.003163725 8 6 0.061488659 -0.017659145 -0.019823670 9 1 -0.003194710 0.001565177 0.000750213 10 1 0.001551356 -0.000936117 -0.001014908 11 6 -0.058705982 0.023564352 0.025579292 12 1 0.002001005 -0.001655366 -0.001606376 13 1 0.001920754 -0.001632458 -0.000107640 14 6 -0.058668320 -0.023666867 0.025559399 15 1 0.001921410 0.001640548 -0.000110141 16 1 0.001991785 0.001655821 -0.001604904 ------------------------------------------------------------------- Cartesian Forces: Max 0.061488659 RMS 0.019695189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010191 at pt 45 Maximum DWI gradient std dev = 0.002476664 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.56758 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.229822 -1.378430 0.480852 2 1 0 -0.127128 -1.076012 1.526390 3 1 0 -0.207684 -2.461444 0.384969 4 6 0 -1.243632 -0.676954 -0.297410 5 1 0 -1.868179 -1.248309 -0.978330 6 6 0 -1.245048 0.674634 -0.297266 7 1 0 -1.870867 1.244835 -0.977986 8 6 0 -0.232544 1.378001 0.480950 9 1 0 -0.128947 1.075598 1.526394 10 1 0 -0.212501 2.461060 0.385218 11 6 0 1.369494 0.745670 -0.202661 12 1 0 2.076373 1.219047 0.477253 13 1 0 1.381865 1.214264 -1.186221 14 6 0 1.371044 -0.743110 -0.202276 15 1 0 1.384818 -1.212188 -1.185596 16 1 0 2.078743 -1.214600 0.478113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093230 0.000000 3 H 1.087475 1.796873 0.000000 4 C 1.457934 2.175333 2.173300 0.000000 5 H 2.197808 3.055253 2.467292 1.086351 0.000000 6 C 2.418931 2.764096 3.372915 1.351589 2.133038 7 H 3.420930 3.833909 4.284896 2.133045 2.493146 8 C 2.756433 2.669501 3.840725 2.418881 3.420863 9 H 2.669380 2.151610 3.717487 2.764096 3.833943 10 H 3.840720 3.717585 4.922506 3.372884 4.284851 11 C 2.745324 2.923699 3.621930 2.976788 3.880740 12 H 3.473535 3.350135 4.332603 3.900943 4.875045 13 H 3.478324 3.857549 4.301876 3.355581 4.082925 14 C 1.852854 2.311629 2.406223 2.617242 3.368984 15 H 2.326318 3.107957 2.561910 2.825615 3.259794 16 H 2.314373 2.446213 2.605963 3.453791 4.207203 6 7 8 9 10 6 C 0.000000 7 H 1.086351 0.000000 8 C 1.457913 2.197801 0.000000 9 H 2.175360 3.055299 1.093222 0.000000 10 H 2.173305 2.467328 1.087466 1.796878 0.000000 11 C 2.617218 3.369011 1.853023 2.311669 2.406423 12 H 3.453709 4.207029 2.314386 2.446368 2.605765 13 H 2.825264 3.259534 2.326497 3.108065 2.562406 14 C 2.977072 3.881190 2.745433 2.923349 3.622080 15 H 3.356401 4.084061 3.478839 3.857505 4.302515 16 H 3.901026 4.875291 3.473274 3.349298 4.332309 11 12 13 14 15 11 C 0.000000 12 H 1.089058 0.000000 13 H 1.089553 1.802640 0.000000 14 C 1.488780 2.193013 2.190794 0.000000 15 H 2.190800 3.025594 2.426454 1.089562 0.000000 16 H 2.192976 2.433649 3.025728 1.089068 1.802627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4992225 4.1388576 2.5689263 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9125614601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000028 0.000000 0.000190 Rot= 1.000000 0.000000 -0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.606545408891E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0029 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.74D-03 Max=1.74D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.89D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.07D-05 Max=1.02D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.75D-06 Max=1.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.97D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=2.82D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.57D-09 Max=1.90D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.061340621 0.018459227 -0.021364310 2 1 -0.002779485 -0.001522258 0.000372048 3 1 0.001772182 0.000992627 -0.001142882 4 6 -0.001443459 0.006010252 -0.006252027 5 1 -0.002388174 -0.001257536 0.003405361 6 6 -0.001426537 -0.006019380 -0.006258642 7 1 -0.002387138 0.001251012 0.003402735 8 6 0.061378933 -0.018345759 -0.021376822 9 1 -0.002785719 0.001518108 0.000374724 10 1 0.001777409 -0.000990066 -0.001145926 11 6 -0.059568988 0.021694594 0.026348681 12 1 0.001548558 -0.001745772 -0.001488636 13 1 0.001477025 -0.001730204 0.000144707 14 6 -0.059532194 -0.021797732 0.026326183 15 1 0.001477170 0.001737595 0.000142217 16 1 0.001539796 0.001745292 -0.001487411 ------------------------------------------------------------------- Cartesian Forces: Max 0.061378933 RMS 0.019788390 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0038919543 Current lowest Hessian eigenvalue = 0.0003087408 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007936 at pt 45 Maximum DWI gradient std dev = 0.001967891 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26126 NET REACTION COORDINATE UP TO THIS POINT = 1.82884 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.212492 -1.373137 0.474589 2 1 0 -0.135797 -1.081009 1.527274 3 1 0 -0.201338 -2.458046 0.380881 4 6 0 -1.243870 -0.675448 -0.299089 5 1 0 -1.876337 -1.252680 -0.966506 6 6 0 -1.245282 0.673125 -0.298947 7 1 0 -1.879022 1.249184 -0.966170 8 6 0 -0.215202 1.372740 0.474683 9 1 0 -0.137637 1.080583 1.527287 10 1 0 -0.206138 2.457672 0.381119 11 6 0 1.352524 0.751547 -0.195104 12 1 0 2.080991 1.213130 0.472593 13 1 0 1.386125 1.208360 -1.185509 14 6 0 1.354084 -0.749016 -0.194725 15 1 0 1.389078 -1.206260 -1.184893 16 1 0 2.083331 -1.208686 0.473457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095156 0.000000 3 H 1.089005 1.792970 0.000000 4 C 1.465977 2.174375 2.174141 0.000000 5 H 2.204460 3.045962 2.464544 1.085659 0.000000 6 C 2.419133 2.764602 3.369899 1.348574 2.133680 7 H 3.424862 3.832218 4.286341 2.133687 2.501865 8 C 2.745879 2.671168 3.831960 2.419081 3.424795 9 H 2.671052 2.161593 3.720242 2.764606 3.832257 10 H 3.831955 3.720334 4.915720 3.369868 4.286300 11 C 2.722507 2.922319 3.612165 2.964522 3.877825 12 H 3.456711 3.359997 4.323769 3.900888 4.879720 13 H 3.460582 3.862208 4.291405 3.354302 4.092473 14 C 1.814295 2.301140 2.381480 2.601090 3.359307 15 H 2.312305 3.113966 2.558914 2.828219 3.273038 16 H 2.301706 2.459952 2.605607 3.457085 4.213597 6 7 8 9 10 6 C 0.000000 7 H 1.085659 0.000000 8 C 1.465957 2.204454 0.000000 9 H 2.174403 3.046010 1.095148 0.000000 10 H 2.174147 2.464584 1.088996 1.792977 0.000000 11 C 2.601063 3.359327 1.814458 2.301190 2.381663 12 H 3.457018 4.213436 2.301735 2.460134 2.605419 13 H 2.827856 3.272760 2.312467 3.114071 2.559376 14 C 2.964802 3.878261 2.722612 2.921984 3.612303 15 H 3.355122 4.093595 3.461091 3.862179 4.292028 16 H 3.900960 4.879948 3.456446 3.359168 4.323468 11 12 13 14 15 11 C 0.000000 12 H 1.090662 0.000000 13 H 1.091197 1.797823 0.000000 14 C 1.500564 2.196299 2.194084 0.000000 15 H 2.194089 3.013214 2.414622 1.091206 0.000000 16 H 2.196262 2.421818 3.013366 1.090672 1.797809 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5195987 4.1871345 2.5869270 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1247135110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000069 0.000000 0.000207 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.501308818877E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0024 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.06D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.58D-03 Max=1.53D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.38D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.37D-05 Max=4.21D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.62D-06 Max=9.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.55D-06 Max=9.33D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.70D-07 Max=1.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.08D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.09D-09 Max=1.55D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.059532955 0.018459451 -0.022227983 2 1 -0.002310173 -0.001440859 0.000025383 3 1 0.001945356 0.001006258 -0.001253349 4 6 -0.000228457 0.004439551 -0.005496101 5 1 -0.002359412 -0.001279105 0.003571288 6 6 -0.000214461 -0.004446453 -0.005502603 7 1 -0.002358729 0.001272684 0.003568907 8 6 0.059575359 -0.018350717 -0.022241950 9 1 -0.002315916 0.001437622 0.000027560 10 1 0.001950346 -0.001003320 -0.001256198 11 6 -0.058711083 0.019386545 0.026356669 12 1 0.001075156 -0.001775150 -0.001313111 13 1 0.001013907 -0.001774160 0.000362060 14 6 -0.058675487 -0.019486845 0.026332060 15 1 0.001013574 0.001780677 0.000359556 16 1 0.001067065 0.001773821 -0.001312187 ------------------------------------------------------------------- Cartesian Forces: Max 0.059575359 RMS 0.019354871 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006796 at pt 67 Maximum DWI gradient std dev = 0.001661036 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 2.09012 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195300 -1.367753 0.467949 2 1 0 -0.143092 -1.085875 1.527031 3 1 0 -0.194265 -2.454547 0.376296 4 6 0 -1.243774 -0.674305 -0.300599 5 1 0 -1.884594 -1.257223 -0.953800 6 6 0 -1.245182 0.671981 -0.300458 7 1 0 -1.887277 1.253704 -0.953472 8 6 0 -0.197997 1.367387 0.468038 9 1 0 -0.144951 1.085438 1.527052 10 1 0 -0.199048 2.454184 0.376524 11 6 0 1.335436 0.756909 -0.187381 12 1 0 2.084123 1.206987 0.468445 13 1 0 1.388937 1.202166 -1.184073 14 6 0 1.337007 -0.754407 -0.187009 15 1 0 1.391888 -1.200045 -1.183466 16 1 0 2.086436 -1.202548 0.469310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097195 0.000000 3 H 1.090653 1.788876 0.000000 4 C 1.473375 2.172814 2.174607 0.000000 5 H 2.210724 3.035904 2.461697 1.084950 0.000000 6 C 2.419342 2.764847 3.367135 1.346287 2.134837 7 H 3.428595 3.829975 4.287855 2.134844 2.510928 8 C 2.735142 2.672634 3.823037 2.419289 3.428529 9 H 2.672523 2.171313 3.722656 2.764853 3.830019 10 H 3.823032 3.722742 4.908733 3.367104 4.287816 11 C 2.699407 2.919094 3.601551 2.951867 3.874625 12 H 3.438758 3.367241 4.313511 3.899434 4.883219 13 H 3.441434 3.864238 4.279350 3.351542 4.100929 14 C 1.775704 2.288777 2.356392 2.584520 3.349553 15 H 2.296620 3.117049 2.553922 2.828881 3.285019 16 H 2.287709 2.470462 2.603412 3.458627 4.218686 6 7 8 9 10 6 C 0.000000 7 H 1.084950 0.000000 8 C 1.473355 2.210720 0.000000 9 H 2.172843 3.035954 1.097187 0.000000 10 H 2.174615 2.461739 1.090643 1.788884 0.000000 11 C 2.584490 3.349565 1.775859 2.288833 2.356559 12 H 3.458571 4.218537 2.287750 2.470667 2.603232 13 H 2.828507 3.284724 2.296765 3.117152 2.554350 14 C 2.952143 3.875046 2.699506 2.918773 3.601679 15 H 3.352360 4.102037 3.441934 3.864222 4.279957 16 H 3.899498 4.883430 3.438488 3.366420 4.313204 11 12 13 14 15 11 C 0.000000 12 H 1.092341 0.000000 13 H 1.092938 1.792798 0.000000 14 C 1.511317 2.198834 2.196591 0.000000 15 H 2.196598 3.000300 2.402213 1.092946 0.000000 16 H 2.198799 2.409536 3.000472 1.092351 1.792784 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5418015 4.2379284 2.6054991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3616099168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000107 0.000000 0.000229 Rot= 1.000000 0.000000 -0.000182 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.399736816742E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0019 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.54D-03 Max=1.35D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.23D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.99D-05 Max=3.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.68D-06 Max=8.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.42D-06 Max=7.92D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.60D-07 Max=9.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.95D-08 Max=9.26D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.75D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.056194925 0.017771837 -0.022369773 2 1 -0.001830339 -0.001344280 -0.000266370 3 1 0.002053936 0.000976802 -0.001340978 4 6 0.000848753 0.003216631 -0.004719170 5 1 -0.002277063 -0.001263629 0.003667133 6 6 0.000860719 -0.003221560 -0.004725573 7 1 -0.002276623 0.001257448 0.003664997 8 6 0.056240343 -0.017670881 -0.022384919 9 1 -0.001835515 0.001341949 -0.000264690 10 1 0.002058591 -0.000973618 -0.001343627 11 6 -0.056237934 0.016795466 0.025628166 12 1 0.000627392 -0.001749735 -0.001100237 13 1 0.000578606 -0.001770970 0.000527563 14 6 -0.056203770 -0.016889790 0.025602044 15 1 0.000577850 0.001776606 0.000525070 16 1 0.000620127 0.001747725 -0.001099636 ------------------------------------------------------------------- Cartesian Forces: Max 0.056240343 RMS 0.018427843 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006509 at pt 29 Maximum DWI gradient std dev = 0.001489197 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.35139 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178283 -1.362347 0.460954 2 1 0 -0.149093 -1.090690 1.525784 3 1 0 -0.186465 -2.451011 0.371131 4 6 0 -1.243358 -0.673429 -0.301959 5 1 0 -1.893000 -1.261941 -0.940059 6 6 0 -1.244762 0.671104 -0.301821 7 1 0 -1.895682 1.258400 -0.939738 8 6 0 -0.180965 1.362011 0.461039 9 1 0 -0.150969 1.090246 1.525810 10 1 0 -0.191230 2.450659 0.371350 11 6 0 1.318276 0.761767 -0.179504 12 1 0 2.085862 1.200631 0.464862 13 1 0 1.390397 1.195661 -1.182019 14 6 0 1.319857 -0.759294 -0.179142 15 1 0 1.393345 -1.193520 -1.181421 16 1 0 2.088149 -1.196200 0.465729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099324 0.000000 3 H 1.092395 1.784683 0.000000 4 C 1.480212 2.170753 2.174827 0.000000 5 H 2.216568 3.025049 2.458733 1.084229 0.000000 6 C 2.419530 2.764878 3.364589 1.344534 2.136404 7 H 3.432158 3.827218 4.289468 2.136411 2.520343 8 C 2.724359 2.674030 3.814086 2.419475 3.432093 9 H 2.673925 2.180937 3.724922 2.764887 3.827266 10 H 3.814081 3.725003 4.901673 3.364557 4.289431 11 C 2.676142 2.914237 3.590180 2.938835 3.871193 12 H 3.419828 3.372051 4.301947 3.896642 4.885633 13 H 3.421040 3.863887 4.265792 3.347337 4.108412 14 C 1.737187 2.274733 2.331033 2.567592 3.339775 15 H 2.279455 3.117475 2.547058 2.827746 3.295907 16 H 2.272519 2.477922 2.599494 3.458551 4.222572 6 7 8 9 10 6 C 0.000000 7 H 1.084229 0.000000 8 C 1.480193 2.216566 0.000000 9 H 2.170783 3.025099 1.099315 0.000000 10 H 2.174835 2.458778 1.092385 1.784691 0.000000 11 C 2.567557 3.339780 1.737329 2.274792 2.331182 12 H 3.458505 4.222432 2.272568 2.478146 2.599320 13 H 2.827361 3.295596 2.279581 3.117573 2.547454 14 C 2.939109 3.871600 2.676234 2.913930 3.590296 15 H 3.348153 4.109504 3.421530 3.863883 4.266383 16 H 3.896698 4.885828 3.419554 3.371240 4.301635 11 12 13 14 15 11 C 0.000000 12 H 1.094074 0.000000 13 H 1.094760 1.787712 0.000000 14 C 1.521062 2.200639 2.198314 0.000000 15 H 2.198322 2.986936 2.389183 1.094768 0.000000 16 H 2.200606 2.396833 2.987128 1.094084 1.787698 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5656881 4.2910996 2.6245545 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6217992717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000143 0.000000 0.000257 Rot= 1.000000 0.000000 -0.000204 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.304348128923E-01 A.U. after 11 cycles NFock= 10 Conv=0.76D-08 -V/T= 1.0014 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=1.21D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.22D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.70D-05 Max=3.12D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.90D-06 Max=7.65D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.32D-06 Max=6.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.52D-07 Max=9.09D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.84D-08 Max=7.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.39D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.051353856 0.016373534 -0.021741764 2 1 -0.001375136 -0.001246324 -0.000487984 3 1 0.002088396 0.000902026 -0.001404014 4 6 0.001741178 0.002288817 -0.003941370 5 1 -0.002150751 -0.001212126 0.003689902 6 6 0.001751909 -0.002292122 -0.003947672 7 1 -0.002150446 0.001206310 0.003687998 8 6 0.051400810 -0.016283212 -0.021757675 9 1 -0.001379695 0.001244823 -0.000486788 10 1 0.002092613 -0.000898754 -0.001406443 11 6 -0.052140162 0.013981343 0.024146178 12 1 0.000237116 -0.001673937 -0.000865807 13 1 0.000204260 -0.001724728 0.000632057 14 6 -0.052107891 -0.014066657 0.024119322 15 1 0.000203153 0.001729532 0.000629601 16 1 0.000230789 0.001671474 -0.000865542 ------------------------------------------------------------------- Cartesian Forces: Max 0.052140162 RMS 0.017000852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006749 at pt 29 Maximum DWI gradient std dev = 0.001431301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.61268 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161485 -1.357004 0.453609 2 1 0 -0.153913 -1.095609 1.523638 3 1 0 -0.177901 -2.447517 0.365236 4 6 0 -1.242625 -0.672747 -0.303185 5 1 0 -1.901672 -1.266860 -0.925010 6 6 0 -1.244026 0.670421 -0.303049 7 1 0 -1.904353 1.263296 -0.924697 8 6 0 -0.164151 1.356697 0.453688 9 1 0 -0.155807 1.095160 1.523668 10 1 0 -0.182650 2.447179 0.365445 11 6 0 1.301089 0.766107 -0.171479 12 1 0 2.086310 1.194042 0.461901 13 1 0 1.390623 1.188772 -1.179445 14 6 0 1.302681 -0.763661 -0.171126 15 1 0 1.393566 -1.186613 -1.178858 16 1 0 2.088573 -1.189621 0.462769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101521 0.000000 3 H 1.094212 1.780485 0.000000 4 C 1.486543 2.168269 2.174910 0.000000 5 H 2.221928 3.013282 2.455620 1.083503 0.000000 6 C 2.419685 2.764777 3.362256 1.343168 2.138315 7 H 3.435591 3.823979 4.291235 2.138322 2.530158 8 C 2.713702 2.675575 3.805267 2.419629 3.435526 9 H 2.675475 2.190770 3.727334 2.764790 3.824031 10 H 3.805263 3.727409 4.894698 3.362224 4.291200 11 C 2.652821 2.907996 3.578108 2.925428 3.867615 12 H 3.400071 3.374668 4.289167 3.892566 4.887081 13 H 3.399541 3.861431 4.250754 3.341718 4.115103 14 C 1.698861 2.259221 2.305467 2.550351 3.330079 15 H 2.261009 3.115519 2.538427 2.824954 3.305975 16 H 2.256294 2.482544 2.593978 3.456982 4.225393 6 7 8 9 10 6 C 0.000000 7 H 1.083503 0.000000 8 C 1.486525 2.221929 0.000000 9 H 2.168299 3.013333 1.101513 0.000000 10 H 2.174919 2.455668 1.094203 1.780493 0.000000 11 C 2.550310 3.330074 1.698988 2.259281 2.305596 12 H 3.456945 4.225262 2.256346 2.482784 2.593807 13 H 2.824559 3.305648 2.261115 3.115611 2.538792 14 C 2.925698 3.868008 2.652905 2.907702 3.578213 15 H 3.342530 4.116178 3.400017 3.861437 4.251326 16 H 3.892615 4.887261 3.399792 3.373867 4.288851 11 12 13 14 15 11 C 0.000000 12 H 1.095843 0.000000 13 H 1.096658 1.782702 0.000000 14 C 1.529769 2.201681 2.199190 0.000000 15 H 2.199200 2.973131 2.375387 1.096664 0.000000 16 H 2.201653 2.383665 2.973341 1.095852 1.782690 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5911041 4.3465347 2.6439867 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9038336170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000179 0.000000 0.000293 Rot= 1.000000 0.000000 -0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.217771263929E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-08 -V/T= 1.0010 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=9.47D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=1.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.99D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.47D-05 Max=2.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.25D-06 Max=7.01D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.23D-06 Max=5.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.45D-07 Max=8.95D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.76D-08 Max=7.81D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.30D-09 Max=1.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.044952912 0.014221947 -0.020281764 2 1 -0.000969843 -0.001157637 -0.000630313 3 1 0.002039086 0.000779386 -0.001440463 4 6 0.002407905 0.001589609 -0.003163137 5 1 -0.001985830 -0.001122176 0.003629926 6 6 0.002418024 -0.001591708 -0.003169332 7 1 -0.001985544 0.001116837 0.003628246 8 6 0.044999286 -0.014145024 -0.020297773 9 1 -0.000973760 0.001156829 -0.000629562 10 1 0.002042756 -0.000776185 -0.001442649 11 6 -0.046326162 0.010956690 0.021864034 12 1 -0.000072877 -0.001548982 -0.000621898 13 1 -0.000084821 -0.001635449 0.000670773 14 6 -0.046296738 -0.011029984 0.021837481 15 1 -0.000086203 0.001639516 0.000668391 16 1 -0.000078192 0.001546331 -0.000621961 ------------------------------------------------------------------- Cartesian Forces: Max 0.046326162 RMS 0.015042934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007282 at pt 19 Maximum DWI gradient std dev = 0.001509082 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26128 NET REACTION COORDINATE UP TO THIS POINT = 2.87396 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144974 -1.351854 0.445886 2 1 0 -0.157701 -1.100911 1.520671 3 1 0 -0.168472 -2.444181 0.358320 4 6 0 -1.241563 -0.672205 -0.304284 5 1 0 -1.910842 -1.272030 -0.908177 6 6 0 -1.242960 0.669878 -0.304150 7 1 0 -1.913522 1.268441 -0.907871 8 6 0 -0.147622 1.351575 0.445959 9 1 0 -0.159613 1.100460 1.520704 10 1 0 -0.173206 2.443857 0.358520 11 6 0 1.283934 0.769869 -0.163294 12 1 0 2.085565 1.187152 0.459646 13 1 0 1.389743 1.181357 -1.176440 14 6 0 1.285536 -0.767450 -0.162951 15 1 0 1.392680 -1.179180 -1.175864 16 1 0 2.087805 -1.182743 0.460512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103764 0.000000 3 H 1.096083 1.776386 0.000000 4 C 1.492376 2.165411 2.174964 0.000000 5 H 2.226690 3.000348 2.452306 1.082780 0.000000 6 C 2.419819 2.764679 3.360171 1.342083 2.140542 7 H 3.438948 3.820281 4.293250 2.140549 2.540472 8 C 2.703431 2.677647 3.796825 2.419763 3.438885 9 H 2.677553 2.201371 3.730374 2.764694 3.820337 10 H 3.796821 3.730444 4.888040 3.360139 4.293218 11 C 2.629560 2.900667 3.565344 2.911630 3.864039 12 H 3.379652 3.375389 4.275222 3.887232 4.887718 13 H 3.377049 3.857167 4.234152 3.334684 4.121278 14 C 1.660895 2.242479 2.279757 2.532840 3.320662 15 H 2.241488 3.111448 2.528071 2.820622 3.315650 16 H 2.239222 2.484538 2.586978 3.454020 4.227347 6 7 8 9 10 6 C 0.000000 7 H 1.082779 0.000000 8 C 1.492360 2.226694 0.000000 9 H 2.165441 3.000399 1.103757 0.000000 10 H 2.174973 2.452356 1.096075 1.776393 0.000000 11 C 2.532791 3.320646 1.661001 2.242535 2.279864 12 H 3.453988 4.227222 2.239274 2.484790 2.586808 13 H 2.820217 3.315309 2.241572 3.111532 2.528402 14 C 2.911896 3.864418 2.629635 2.900385 3.565439 15 H 3.335490 4.122334 3.377508 3.857181 4.234705 16 H 3.887275 4.887882 3.379366 3.374597 4.274903 11 12 13 14 15 11 C 0.000000 12 H 1.097630 0.000000 13 H 1.098627 1.777914 0.000000 14 C 1.537320 2.201849 2.199060 0.000000 15 H 2.199072 2.958802 2.360539 1.098633 0.000000 16 H 2.201826 2.369896 2.959032 1.097638 1.777903 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6178701 4.4041516 2.6636453 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2061847691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000216 0.000000 0.000340 Rot= 1.000000 0.000000 -0.000260 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142843366829E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0007 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.60D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.49D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.27D-05 Max=2.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.71D-06 Max=6.47D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.15D-06 Max=5.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.38D-07 Max=8.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=1.70D-08 Max=8.35D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.23D-09 Max=1.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036897092 0.011261832 -0.017918575 2 1 -0.000633616 -0.001086947 -0.000687432 3 1 0.001893515 0.000606188 -0.001447340 4 6 0.002796676 0.001056072 -0.002369949 5 1 -0.001782957 -0.000986137 0.003467746 6 6 0.002806631 -0.001057475 -0.002376012 7 1 -0.001782565 0.000981394 0.003466272 8 6 0.036939836 -0.011200924 -0.017933637 9 1 -0.000636897 0.001086653 -0.000687062 10 1 0.001896505 -0.000603221 -0.001449243 11 6 -0.038653279 0.007727449 0.018717710 12 1 -0.000284711 -0.001371274 -0.000378087 13 1 -0.000268629 -0.001497087 0.000641704 14 6 -0.038628423 -0.007785777 0.018692889 15 1 -0.000270207 0.001500533 0.000639468 16 1 -0.000288972 0.001368721 -0.000378450 ------------------------------------------------------------------- Cartesian Forces: Max 0.038653279 RMS 0.012512227 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007991 at pt 19 Maximum DWI gradient std dev = 0.001813456 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 3.13523 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128887 -1.347140 0.437699 2 1 0 -0.160659 -1.107165 1.516907 3 1 0 -0.157951 -2.441210 0.349774 4 6 0 -1.240129 -0.671765 -0.305238 5 1 0 -1.920986 -1.277526 -0.888658 6 6 0 -1.241521 0.669437 -0.305107 7 1 0 -1.923663 1.273910 -0.888360 8 6 0 -0.131515 1.346887 0.437765 9 1 0 -0.162587 1.106713 1.516942 10 1 0 -0.162669 2.440903 0.349964 11 6 0 1.266922 0.772902 -0.154913 12 1 0 2.083706 1.179829 0.458267 13 1 0 1.387922 1.173149 -1.173072 14 6 0 1.268536 -0.770507 -0.154582 15 1 0 1.390850 -1.170953 -1.172508 16 1 0 2.085924 -1.175433 0.459131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106023 0.000000 3 H 1.097983 1.772536 0.000000 4 C 1.497647 2.162185 2.175107 0.000000 5 H 2.230626 2.985719 2.448708 1.082077 0.000000 6 C 2.419979 2.764835 3.358440 1.341202 2.143098 7 H 3.442319 3.816152 4.295676 2.143105 2.551437 8 C 2.694028 2.681001 3.789211 2.419924 3.442259 9 H 2.680913 2.213879 3.734978 2.764854 3.816212 10 H 3.789209 3.735043 4.882116 3.358409 4.295646 11 C 2.606539 2.892684 3.551829 2.897406 3.860750 12 H 3.358803 3.374645 4.260132 3.880621 4.887776 13 H 3.353676 3.851483 4.215730 3.326183 4.127417 14 C 1.623604 2.224817 2.253994 2.515124 3.311946 15 H 2.221128 3.105511 2.515886 2.814853 3.325685 16 H 2.221560 2.484086 2.578590 3.449720 4.228745 6 7 8 9 10 6 C 0.000000 7 H 1.082076 0.000000 8 C 1.497635 2.230634 0.000000 9 H 2.162215 2.985770 1.106016 0.000000 10 H 2.175117 2.448759 1.097976 1.772541 0.000000 11 C 2.515065 3.311916 1.623685 2.224865 2.254077 12 H 3.449692 4.228624 2.221606 2.484345 2.578418 13 H 2.814438 3.325329 2.221186 3.105586 2.516182 14 C 2.897668 3.861114 2.606602 2.892414 3.551911 15 H 3.326980 4.128449 3.354116 3.851503 4.216260 16 H 3.880657 4.887924 3.358510 3.373864 4.259809 11 12 13 14 15 11 C 0.000000 12 H 1.099416 0.000000 13 H 1.100675 1.773535 0.000000 14 C 1.543410 2.200886 2.197583 0.000000 15 H 2.197596 2.943749 2.344104 1.100678 0.000000 16 H 2.200869 2.355264 2.943999 1.099423 1.773526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6456948 4.4638591 2.6832418 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5264957293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000262 0.000000 0.000405 Rot= 1.000000 0.000000 -0.000301 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826053286841E-02 A.U. after 11 cycles NFock= 10 Conv=0.44D-08 -V/T= 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=7.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.74D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.81D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.11D-05 Max=2.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-06 Max=6.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=4.75D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.34D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.67D-08 Max=8.32D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.18D-09 Max=1.00D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027129570 0.007449829 -0.014591491 2 1 -0.000382083 -0.001042099 -0.000655777 3 1 0.001632132 0.000381186 -0.001419112 4 6 0.002819886 0.000633297 -0.001529448 5 1 -0.001534907 -0.000787177 0.003166277 6 6 0.002829907 -0.000634641 -0.001535331 7 1 -0.001534271 0.000783167 0.003164976 8 6 0.027164368 -0.007407162 -0.014604050 9 1 -0.000384785 0.001042101 -0.000655691 10 1 0.001634273 -0.000378628 -0.001420665 11 6 -0.028984224 0.004354729 0.014649387 12 1 -0.000382541 -0.001129840 -0.000143435 13 1 -0.000326640 -0.001293803 0.000546066 14 6 -0.028966618 -0.004395387 0.014628248 15 1 -0.000328331 0.001296740 0.000544094 16 1 -0.000385736 0.001127689 -0.000144047 ------------------------------------------------------------------- Cartesian Forces: Max 0.028984224 RMS 0.009380800 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008674 at pt 19 Maximum DWI gradient std dev = 0.002625293 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26122 NET REACTION COORDINATE UP TO THIS POINT = 3.39645 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113578 -1.343464 0.428793 2 1 0 -0.163139 -1.115812 1.512257 3 1 0 -0.145877 -2.439108 0.338064 4 6 0 -1.238251 -0.671405 -0.305941 5 1 0 -1.933212 -1.283397 -0.864550 6 6 0 -1.239636 0.669076 -0.305815 7 1 0 -1.935882 1.279750 -0.864262 8 6 0 -0.116186 1.343234 0.428851 9 1 0 -0.165088 1.115360 1.512292 10 1 0 -0.150581 2.438819 0.338242 11 6 0 1.250388 0.774842 -0.146248 12 1 0 2.080784 1.171862 0.458222 13 1 0 1.385500 1.163651 -1.169365 14 6 0 1.252011 -0.772469 -0.145929 15 1 0 1.388413 -1.161433 -1.168817 16 1 0 2.082980 -1.167481 0.459079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108231 0.000000 3 H 1.099869 1.769220 0.000000 4 C 1.502127 2.158520 2.175500 0.000000 5 H 2.233251 2.968241 2.444691 1.081457 0.000000 6 C 2.420324 2.765873 3.357335 1.340482 2.146016 7 H 3.445872 3.811716 4.298792 2.146024 2.563149 8 C 2.686699 2.687542 3.783548 2.420272 3.445818 9 H 2.687460 2.231173 3.743451 2.765896 3.811782 10 H 3.783548 3.743511 4.877930 3.357304 4.298765 11 C 2.584239 2.885007 3.537455 2.882786 3.858447 12 H 3.338107 3.373372 4.244003 3.872670 4.887759 13 H 3.329710 3.845170 4.194917 3.316172 4.134587 14 C 1.587821 2.206833 2.228458 2.497443 3.305012 15 H 2.200334 3.097991 2.501437 2.807855 3.337761 16 H 2.203804 2.481310 2.568945 3.444114 4.230275 6 7 8 9 10 6 C 0.000000 7 H 1.081455 0.000000 8 C 1.502119 2.233263 0.000000 9 H 2.158549 2.968290 1.108226 0.000000 10 H 2.175509 2.444741 1.099864 1.769223 0.000000 11 C 2.497372 3.304965 1.587871 2.206871 2.228513 12 H 3.444087 4.230155 2.203840 2.481572 2.568768 13 H 2.807429 3.337386 2.200365 3.098054 2.501695 14 C 2.883040 3.858791 2.584286 2.884747 3.537522 15 H 3.316953 4.135586 3.330123 3.845192 4.195420 16 H 3.872696 4.887885 3.337804 3.372600 4.243677 11 12 13 14 15 11 C 0.000000 12 H 1.101166 0.000000 13 H 1.102813 1.769894 0.000000 14 C 1.547311 2.198247 2.194037 0.000000 15 H 2.194051 2.927610 2.325086 1.102814 0.000000 16 H 2.198237 2.339345 2.927880 1.101171 1.769888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6737251 4.5252248 2.7019294 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8575081654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000334 0.000000 0.000501 Rot= 1.000000 0.000000 -0.000363 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400335445346E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.45D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.50D-03 Max=8.73D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=2.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.94D-06 Max=5.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.03D-06 Max=4.80D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.30D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.52D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015864147 0.002852370 -0.010327384 2 1 -0.000227241 -0.001029603 -0.000538045 3 1 0.001221214 0.000112315 -0.001343425 4 6 0.002302623 0.000273973 -0.000577660 5 1 -0.001214187 -0.000489931 0.002651487 6 6 0.002312552 -0.000276120 -0.000583266 7 1 -0.001213162 0.000486854 0.002650296 8 6 0.015885383 -0.002829107 -0.010335367 9 1 -0.000229492 0.001029648 -0.000538108 10 1 0.001222289 -0.000110366 -0.001344514 11 6 -0.017380469 0.001116146 0.009688453 12 1 -0.000351656 -0.000802325 0.000069511 13 1 -0.000231531 -0.000991994 0.000393658 14 6 -0.017373438 -0.001137200 0.009673473 15 1 -0.000233232 0.000994482 0.000392148 16 1 -0.000353801 0.000800857 0.000068743 ------------------------------------------------------------------- Cartesian Forces: Max 0.017380469 RMS 0.005718831 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008737 at pt 19 Maximum DWI gradient std dev = 0.005012816 at pt 49 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26093 NET REACTION COORDINATE UP TO THIS POINT = 3.65738 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100507 -1.343019 0.418378 2 1 0 -0.166077 -1.131913 1.506288 3 1 0 -0.131711 -2.439634 0.318102 4 6 0 -1.236012 -0.671135 -0.305757 5 1 0 -1.950570 -1.289008 -0.831656 6 6 0 -1.237384 0.668803 -0.305638 7 1 0 -1.953222 1.285317 -0.831385 8 6 0 -0.103099 1.342808 0.418430 9 1 0 -0.168059 1.131459 1.506324 10 1 0 -0.136409 2.439368 0.318268 11 6 0 1.236019 0.774823 -0.137187 12 1 0 2.076930 1.163283 0.461148 13 1 0 1.384134 1.152193 -1.165131 14 6 0 1.237644 -0.772465 -0.136883 15 1 0 1.387023 -1.149941 -1.164602 16 1 0 2.079100 -1.158916 0.461993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110141 0.000000 3 H 1.101631 1.767230 0.000000 4 C 1.505049 2.154202 2.176297 0.000000 5 H 2.233436 2.945348 2.440109 1.081170 0.000000 6 C 2.421594 2.770081 3.357669 1.339939 2.149035 7 H 3.450017 3.808097 4.302846 2.149042 2.574327 8 C 2.685829 2.704006 3.783880 2.421550 3.449974 9 H 2.703930 2.263373 3.763761 2.770110 3.808170 10 H 3.783882 3.763817 4.879004 3.357643 4.302824 11 C 2.565192 2.881410 3.522883 2.868824 3.859538 12 H 3.320333 3.375103 4.228423 3.863783 4.889359 13 H 3.307226 3.841454 4.171209 3.305785 4.146193 14 C 1.557079 2.190809 2.204903 2.481483 3.303670 15 H 2.180792 3.089676 2.483600 2.801282 3.357041 16 H 2.187804 2.476308 2.559029 3.437636 4.234229 6 7 8 9 10 6 C 0.000000 7 H 1.081168 0.000000 8 C 1.505045 2.233449 0.000000 9 H 2.154232 2.945397 1.110137 0.000000 10 H 2.176306 2.440153 1.101629 1.767231 0.000000 11 C 2.481399 3.303600 1.557098 2.190834 2.204928 12 H 3.437608 4.234107 2.187826 2.476566 2.558843 13 H 2.800848 3.356643 2.180793 3.089725 2.483816 14 C 2.869058 3.859848 2.565218 2.881155 3.522932 15 H 3.306533 4.147138 3.307605 3.841473 4.171677 16 H 3.863791 4.889450 3.320017 3.374340 4.228095 11 12 13 14 15 11 C 0.000000 12 H 1.102741 0.000000 13 H 1.104995 1.767731 0.000000 14 C 1.547289 2.192980 2.187021 0.000000 15 H 2.187030 2.910333 2.302137 1.104993 0.000000 16 H 2.192977 2.322200 2.910624 1.102744 1.767728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6972967 4.5841386 2.7155821 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1561435986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000474 0.000000 0.000619 Rot= 1.000000 0.000000 -0.000449 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165567826551E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.05D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=8.86D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.04D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=2.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.69D-06 Max=5.44D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.84D-07 Max=4.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.29D-07 Max=8.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.07D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.29D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004777087 -0.001778119 -0.005696654 2 1 -0.000157440 -0.001036431 -0.000374846 3 1 0.000624031 -0.000131549 -0.001187315 4 6 0.000899945 -0.000047871 0.000586984 5 1 -0.000732459 -0.000038916 0.001786920 6 6 0.000908617 0.000043812 0.000581932 7 1 -0.000731001 0.000037165 0.001785701 8 6 0.004780398 0.001784279 -0.005698551 9 1 -0.000159467 0.001036265 -0.000374912 10 1 0.000623905 0.000132632 -0.001187759 11 6 -0.005265477 -0.000925455 0.004429188 12 1 -0.000193574 -0.000369027 0.000235289 13 1 0.000045739 -0.000539825 0.000228993 14 6 -0.005269797 0.000922879 0.004422305 15 1 0.000044217 0.000541788 0.000228202 16 1 -0.000194724 0.000368372 0.000234524 ------------------------------------------------------------------- Cartesian Forces: Max 0.005698551 RMS 0.002190724 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006309 at pt 33 Maximum DWI gradient std dev = 0.014469478 at pt 37 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25792 NET REACTION COORDINATE UP TO THIS POINT = 3.91530 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094974 -1.351090 0.406014 2 1 0 -0.170213 -1.165600 1.498679 3 1 0 -0.120628 -2.446625 0.281317 4 6 0 -1.235776 -0.671013 -0.301997 5 1 0 -1.973386 -1.289324 -0.795064 6 6 0 -1.237127 0.668668 -0.301891 7 1 0 -1.975993 1.285577 -0.794829 8 6 0 -0.097571 1.350885 0.406064 9 1 0 -0.172261 1.165135 1.498718 10 1 0 -0.125344 2.446380 0.281479 11 6 0 1.231245 0.773082 -0.129216 12 1 0 2.073500 1.157682 0.471180 13 1 0 1.391626 1.142697 -1.159623 14 6 0 1.232855 -0.770717 -0.128923 15 1 0 1.394474 -1.140390 -1.159113 16 1 0 2.075643 -1.153327 0.472001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110849 0.000000 3 H 1.102908 1.767896 0.000000 4 C 1.505063 2.149995 2.176376 0.000000 5 H 2.230434 2.920274 2.435294 1.081431 0.000000 6 C 2.425916 2.782966 3.360321 1.339681 2.149193 7 H 3.454312 3.811731 4.304626 2.149197 2.574903 8 C 2.701977 2.744410 3.799629 2.425888 3.454287 9 H 2.744334 2.330736 3.811765 2.782999 3.811806 10 H 3.799633 3.811822 4.893008 3.360304 4.304613 11 C 2.560749 2.893547 3.516051 2.863818 3.868660 12 H 3.316694 3.389342 4.223893 3.859175 4.895763 13 H 3.298511 3.851512 4.152885 3.305799 4.167846 14 C 1.544707 2.184862 2.192916 2.476698 3.315521 15 H 2.170823 3.084273 2.465081 2.805918 3.390752 16 H 2.180606 2.469431 2.555892 3.434704 4.244830 6 7 8 9 10 6 C 0.000000 7 H 1.081429 0.000000 8 C 1.505061 2.230444 0.000000 9 H 2.150027 2.920328 1.110844 0.000000 10 H 2.176383 2.435324 1.102906 1.767897 0.000000 11 C 2.476606 3.315429 1.544711 2.184880 2.192927 12 H 3.434680 4.244706 2.180623 2.469682 2.555709 13 H 2.805486 3.390332 2.170812 3.084319 2.465272 14 C 2.864011 3.868913 2.560750 2.893284 3.516085 15 H 3.306485 4.168701 3.298852 3.851515 4.153321 16 H 3.859148 4.895801 3.316367 3.388582 4.223569 11 12 13 14 15 11 C 0.000000 12 H 1.103533 0.000000 13 H 1.106380 1.767681 0.000000 14 C 1.543800 2.187585 2.179152 0.000000 15 H 2.179153 2.898287 2.283088 1.106377 0.000000 16 H 2.187584 2.311010 2.898586 1.103536 1.767680 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6963278 4.6134885 2.7083733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.2165366597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000491 0.000000 0.000344 Rot= 1.000000 0.000000 -0.000307 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.587960173021E-03 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.04D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.51D-03 Max=9.05D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.01D-04 Max=1.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.85D-05 Max=2.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.59D-06 Max=5.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.65D-07 Max=4.59D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.28D-07 Max=8.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.66D-08 Max=8.06D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.38D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000441880 -0.003137398 -0.003416917 2 1 -0.000067842 -0.000932912 -0.000337035 3 1 0.000155152 -0.000055045 -0.000940497 4 6 -0.000623168 -0.000149466 0.001533035 5 1 -0.000260549 0.000239719 0.000836764 6 6 -0.000617870 0.000144494 0.001528974 7 1 -0.000259441 -0.000240164 0.000835527 8 6 0.000437343 0.003137690 -0.003416837 9 1 -0.000069758 0.000932611 -0.000337033 10 1 0.000154781 0.000055416 -0.000940440 11 6 0.000131305 -0.000305120 0.001846225 12 1 -0.000075712 -0.000070557 0.000304740 13 1 0.000302429 -0.000149122 0.000178189 14 6 0.000126292 0.000309092 0.001843376 15 1 0.000301366 0.000150520 0.000177847 16 1 -0.000076209 0.000070242 0.000304083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003416917 RMS 0.001135603 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000298 at pt 82 Maximum DWI gradient std dev = 0.029663661 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25034 NET REACTION COORDINATE UP TO THIS POINT = 4.16564 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093745 -1.361890 0.393574 2 1 0 -0.172324 -1.203981 1.490315 3 1 0 -0.116238 -2.454594 0.240638 4 6 0 -1.238593 -0.670904 -0.295384 5 1 0 -1.990971 -1.285402 -0.770942 6 6 0 -1.239929 0.668543 -0.295293 7 1 0 -1.993537 1.281611 -0.770746 8 6 0 -0.096359 1.361686 0.393623 9 1 0 -0.174451 1.203502 1.490354 10 1 0 -0.120982 2.454359 0.240806 11 6 0 1.233059 0.772586 -0.123072 12 1 0 2.070490 1.155522 0.485779 13 1 0 1.407406 1.138785 -1.152879 14 6 0 1.234655 -0.770207 -0.122790 15 1 0 1.410214 -1.136418 -1.152384 16 1 0 2.072614 -1.151182 0.486569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110833 0.000000 3 H 1.103584 1.768862 0.000000 4 C 1.504262 2.147050 2.174524 0.000000 5 H 2.227424 2.902997 2.430006 1.081590 0.000000 6 C 2.431242 2.799022 3.362126 1.339448 2.146674 7 H 3.457304 3.821960 4.301904 2.146677 2.567014 8 C 2.723577 2.791263 3.819397 2.431224 3.457288 9 H 2.791178 2.407484 3.866115 2.799046 3.822022 10 H 3.819403 3.866181 4.908955 3.362116 4.301896 11 C 2.565798 2.912892 3.516757 2.867477 3.879359 12 H 3.321111 3.406840 4.227862 3.859545 4.902339 13 H 3.301265 3.869183 4.144364 3.318371 4.191841 14 C 1.543167 2.184000 2.189555 2.481251 3.330194 15 H 2.168574 3.081046 2.451153 2.822646 3.425749 16 H 2.178568 2.459683 2.559382 3.436017 4.255829 6 7 8 9 10 6 C 0.000000 7 H 1.081588 0.000000 8 C 1.504262 2.227431 0.000000 9 H 2.147082 2.903059 1.110829 0.000000 10 H 2.174531 2.430028 1.103582 1.768862 0.000000 11 C 2.481160 3.330092 1.543167 2.184014 2.189565 12 H 3.436000 4.255710 2.178585 2.459926 2.559207 13 H 2.822227 3.425323 2.168562 3.081095 2.451339 14 C 2.867634 3.879565 2.565784 2.912618 3.516785 15 H 3.318998 4.192616 3.301579 3.869167 4.144782 16 H 3.859488 4.902337 3.320781 3.406086 4.227551 11 12 13 14 15 11 C 0.000000 12 H 1.103916 0.000000 13 H 1.106798 1.767813 0.000000 14 C 1.542794 2.185729 2.176047 0.000000 15 H 2.176043 2.893533 2.275205 1.106795 0.000000 16 H 2.185726 2.306705 2.893828 1.103918 1.767811 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6809639 4.6164885 2.6887182 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.1095091647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= -0.000105 0.000000 -0.000152 Rot= 1.000000 0.000000 0.000045 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.137942477608E-03 A.U. after 10 cycles NFock= 9 Conv=0.77D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.00D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.00D-04 Max=1.59D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=2.76D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.53D-06 Max=5.31D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.56D-07 Max=4.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.27D-07 Max=8.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.65D-08 Max=7.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.16D-09 Max=9.41D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194536 -0.002408216 -0.002750035 2 1 -0.000012969 -0.000741908 -0.000326807 3 1 0.000065682 0.000061908 -0.000736897 4 6 -0.000772470 -0.000065237 0.001579542 5 1 -0.000217678 0.000129312 0.000457535 6 6 -0.000769663 0.000061804 0.001576330 7 1 -0.000217109 -0.000129707 0.000456689 8 6 0.000190409 0.002408271 -0.002750445 9 1 -0.000014602 0.000741676 -0.000326716 10 1 0.000065632 -0.000061621 -0.000736816 11 6 0.000517181 0.000003488 0.001323514 12 1 -0.000087134 -0.000042788 0.000276036 13 1 0.000315997 -0.000064263 0.000180828 14 6 0.000514319 -0.000000485 0.001321291 15 1 0.000315236 0.000065340 0.000180483 16 1 -0.000087367 0.000042424 0.000275468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750445 RMS 0.000917581 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000485 at pt 71 Maximum DWI gradient std dev = 0.025171384 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26062 NET REACTION COORDINATE UP TO THIS POINT = 4.42626 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092749 -1.372158 0.380532 2 1 0 -0.173315 -1.242524 1.480854 3 1 0 -0.112966 -2.461096 0.199038 4 6 0 -1.242418 -0.670759 -0.287933 5 1 0 -2.007222 -1.281532 -0.749391 6 6 0 -1.243743 0.668385 -0.287856 7 1 0 -2.009755 1.277702 -0.749230 8 6 0 -0.095383 1.371955 0.380578 9 1 0 -0.175527 1.242033 1.480893 10 1 0 -0.117731 2.460871 0.199211 11 6 0 1.235819 0.772398 -0.117036 12 1 0 2.066809 1.153470 0.502409 13 1 0 1.426071 1.136241 -1.145099 14 6 0 1.237402 -0.770006 -0.116764 15 1 0 1.428840 -1.133813 -1.144618 16 1 0 2.068918 -1.149147 0.503164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110857 0.000000 3 H 1.104145 1.769636 0.000000 4 C 1.503511 2.144412 2.172121 0.000000 5 H 2.224892 2.887686 2.424684 1.082087 0.000000 6 C 2.436256 2.815266 3.362941 1.339144 2.144316 7 H 3.460207 3.833709 4.298330 2.144319 2.559236 8 C 2.744114 2.837636 3.837388 2.436242 3.460196 9 H 2.837541 2.484557 3.919213 2.815275 3.833752 10 H 3.837396 3.919289 4.921969 3.362935 4.298326 11 C 2.571339 2.932374 3.517756 2.872902 3.890478 12 H 3.325258 3.422907 4.231848 3.860497 4.908560 13 H 3.305515 3.887440 4.137170 3.334789 4.217786 14 C 1.542463 2.183066 2.187010 2.487702 3.345065 15 H 2.167516 3.077632 2.438085 2.843229 3.461870 16 H 2.176597 2.447898 2.564044 3.437970 4.266302 6 7 8 9 10 6 C 0.000000 7 H 1.082086 0.000000 8 C 1.503511 2.224899 0.000000 9 H 2.144442 2.887753 1.110853 0.000000 10 H 2.172128 2.424703 1.104143 1.769637 0.000000 11 C 2.487614 3.344960 1.542461 2.183078 2.187019 12 H 3.437961 4.266194 2.176615 2.448130 2.563873 13 H 2.842827 3.461449 2.167505 3.077685 2.438266 14 C 2.873034 3.890650 2.571315 2.932094 3.517783 15 H 3.335365 4.218493 3.305806 3.887408 4.137573 16 H 3.860422 4.908530 3.324933 3.422167 4.231554 11 12 13 14 15 11 C 0.000000 12 H 1.104297 0.000000 13 H 1.107020 1.767802 0.000000 14 C 1.542405 2.184273 2.174131 0.000000 15 H 2.174126 2.889873 2.270056 1.107017 0.000000 16 H 2.184270 2.302618 2.890159 1.104299 1.767801 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6664752 4.6144405 2.6679549 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9858061085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000042 0.000000 -0.000224 Rot= 1.000000 0.000000 0.000149 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715449039660E-03 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.95D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.39D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.99D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.47D-06 Max=5.23D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.47D-07 Max=4.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.26D-07 Max=8.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.64D-08 Max=7.79D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137673 -0.001726538 -0.002148378 2 1 0.000000711 -0.000566593 -0.000314999 3 1 0.000045111 0.000124235 -0.000555399 4 6 -0.000645716 -0.000061212 0.001281342 5 1 -0.000156400 0.000088169 0.000345005 6 6 -0.000644355 0.000058953 0.001279088 7 1 -0.000156104 -0.000088449 0.000344454 8 6 0.000134419 0.001726679 -0.002148873 9 1 -0.000000591 0.000566477 -0.000314900 10 1 0.000045271 -0.000123985 -0.000555386 11 6 0.000456023 0.000028249 0.001009754 12 1 -0.000091064 -0.000038363 0.000214057 13 1 0.000256217 -0.000045971 0.000171487 14 6 0.000454289 -0.000026388 0.001007984 15 1 0.000255653 0.000046751 0.000171149 16 1 -0.000091137 0.000037985 0.000213615 ------------------------------------------------------------------- Cartesian Forces: Max 0.002148873 RMS 0.000705639 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.033007558 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26127 NET REACTION COORDINATE UP TO THIS POINT = 4.68753 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091757 -1.381754 0.367230 2 1 0 -0.174044 -1.280601 1.470476 3 1 0 -0.109853 -2.466159 0.157403 4 6 0 -1.246491 -0.670603 -0.280300 5 1 0 -2.023136 -1.277997 -0.727479 6 6 0 -1.247808 0.668217 -0.280236 7 1 0 -2.025647 1.274130 -0.727347 8 6 0 -0.094410 1.381553 0.367273 9 1 0 -0.176341 1.280102 1.470514 10 1 0 -0.114635 2.465945 0.157578 11 6 0 1.238770 0.772205 -0.110972 12 1 0 2.062666 1.151415 0.519648 13 1 0 1.445490 1.134039 -1.136744 14 6 0 1.240343 -0.769803 -0.110711 15 1 0 1.448223 -1.131552 -1.136277 16 1 0 2.064764 -1.147112 0.520368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110925 0.000000 3 H 1.104667 1.770262 0.000000 4 C 1.502811 2.141834 2.169689 0.000000 5 H 2.222471 2.872308 2.419793 1.082624 0.000000 6 C 2.440912 2.831228 3.363151 1.338821 2.142175 7 H 3.462911 3.845193 4.294509 2.142177 2.552128 8 C 2.763309 2.882787 3.853463 2.440899 3.462900 9 H 2.882685 2.560704 3.970285 2.831223 3.845218 10 H 3.853474 3.970370 4.932106 3.363148 4.294509 11 C 2.576532 2.951445 3.518211 2.878695 3.901723 12 H 3.328921 3.438262 4.235317 3.861371 4.914382 13 H 3.309725 3.905249 4.129811 3.352163 4.244619 14 C 1.541883 2.182099 2.184614 2.494583 3.359905 15 H 2.166719 3.073943 2.425363 2.864726 3.498413 16 H 2.174647 2.435731 2.569161 3.439846 4.276117 6 7 8 9 10 6 C 0.000000 7 H 1.082623 0.000000 8 C 1.502812 2.222478 0.000000 9 H 2.141862 2.872379 1.110922 0.000000 10 H 2.169697 2.419810 1.104666 1.770263 0.000000 11 C 2.494500 3.359801 1.541879 2.182108 2.184623 12 H 3.439845 4.276021 2.174663 2.435952 2.568993 13 H 2.864342 3.498003 2.166708 3.073999 2.425538 14 C 2.878809 3.901871 2.576504 2.951166 3.518240 15 H 3.352694 4.245268 3.309997 3.905208 4.130202 16 H 3.861285 4.914333 3.328606 3.437543 4.235041 11 12 13 14 15 11 C 0.000000 12 H 1.104666 0.000000 13 H 1.107189 1.767723 0.000000 14 C 1.542009 2.182807 2.172428 0.000000 15 H 2.172421 2.886446 2.265592 1.107186 0.000000 16 H 2.182804 2.298528 2.886723 1.104668 1.767721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6537186 4.6108839 2.6477839 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.8652280083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000072 0.000000 -0.000201 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115108045199E-02 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.89D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.55D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.98D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=2.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.41D-06 Max=5.14D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.37D-07 Max=4.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.25D-07 Max=8.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.62D-08 Max=7.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.15D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092537 -0.001209195 -0.001582366 2 1 0.000005915 -0.000418127 -0.000293921 3 1 0.000031300 0.000160811 -0.000395070 4 6 -0.000468829 -0.000068933 0.000959510 5 1 -0.000090884 0.000069823 0.000268712 6 6 -0.000468246 0.000067454 0.000958112 7 1 -0.000090732 -0.000069971 0.000268372 8 6 0.000090167 0.001209383 -0.001582782 9 1 0.000004944 0.000418109 -0.000293853 10 1 0.000031582 -0.000160638 -0.000395108 11 6 0.000331076 0.000039544 0.000744759 12 1 -0.000084739 -0.000031277 0.000149786 13 1 0.000185480 -0.000036136 0.000150609 14 6 0.000330067 -0.000038439 0.000743449 15 1 0.000185082 0.000036658 0.000150302 16 1 -0.000084721 0.000030933 0.000149487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001582782 RMS 0.000516457 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000482 at pt 47 Maximum DWI gradient std dev = 0.045021454 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26131 NET REACTION COORDINATE UP TO THIS POINT = 4.94883 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090771 -1.390927 0.353786 2 1 0 -0.174677 -1.318641 1.459277 3 1 0 -0.106841 -2.470024 0.115667 4 6 0 -1.250528 -0.670444 -0.272575 5 1 0 -2.038596 -1.274676 -0.705085 6 6 0 -1.251840 0.668047 -0.272521 7 1 0 -2.041089 1.270773 -0.704976 8 6 0 -0.093443 1.390729 0.353826 9 1 0 -0.177060 1.318139 1.459316 10 1 0 -0.111636 2.469820 0.115840 11 6 0 1.241678 0.772010 -0.104867 12 1 0 2.058134 1.149410 0.537029 13 1 0 1.464994 1.131956 -1.127993 14 6 0 1.243243 -0.769601 -0.104617 15 1 0 1.467692 -1.129414 -1.127540 16 1 0 2.060223 -1.145129 0.537713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111024 0.000000 3 H 1.105174 1.770755 0.000000 4 C 1.502152 2.139375 2.167312 0.000000 5 H 2.220078 2.856675 2.415402 1.083150 0.000000 6 C 2.445346 2.847163 3.362916 1.338492 2.140157 7 H 3.465453 3.856495 4.290493 2.140159 2.545450 8 C 2.781657 2.927338 3.868115 2.445334 3.465443 9 H 2.927231 2.636781 4.020013 2.847146 3.856506 10 H 3.868129 4.020104 4.939847 3.362916 4.290495 11 C 2.581488 2.970426 3.518228 2.884422 3.912721 12 H 3.332369 3.453587 4.238511 3.861939 4.919577 13 H 3.313761 3.922742 4.122089 3.369636 4.271519 14 C 1.541354 2.181217 2.182359 2.501387 3.374334 15 H 2.165992 3.069984 2.412873 2.886233 3.534632 16 H 2.172791 2.423667 2.574809 3.441361 4.285049 6 7 8 9 10 6 C 0.000000 7 H 1.083148 0.000000 8 C 1.502153 2.220085 0.000000 9 H 2.139400 2.856748 1.111021 0.000000 10 H 2.167320 2.415419 1.105173 1.770756 0.000000 11 C 2.501309 3.374234 1.541350 2.181225 2.182367 12 H 3.441368 4.284967 2.172806 2.423876 2.574642 13 H 2.885867 3.534238 2.165982 3.070044 2.413040 14 C 2.884522 3.912850 2.581458 2.970153 3.518259 15 H 3.370130 4.272119 3.314017 3.922696 4.122469 16 H 3.861845 4.919514 3.332067 3.452894 4.238255 11 12 13 14 15 11 C 0.000000 12 H 1.105017 0.000000 13 H 1.107346 1.767602 0.000000 14 C 1.541613 2.181367 2.170804 0.000000 15 H 2.170796 2.883132 2.261371 1.107345 0.000000 16 H 2.181364 2.294540 2.883399 1.105018 1.767599 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6416877 4.6071140 2.6284039 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7491325390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000078 0.000000 -0.000198 Rot= 1.000000 0.000000 0.000169 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.146038377324E-02 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.92D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.52D-03 Max=9.72D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.96D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.35D-06 Max=5.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.27D-07 Max=4.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.24D-07 Max=8.58D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.61D-08 Max=7.60D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.14D-09 Max=9.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050642 -0.000808183 -0.001062222 2 1 0.000009808 -0.000290487 -0.000272701 3 1 0.000019590 0.000186937 -0.000253149 4 6 -0.000290493 -0.000077766 0.000666676 5 1 -0.000031762 0.000056926 0.000197143 6 6 -0.000290322 0.000076870 0.000665930 7 1 -0.000031680 -0.000056957 0.000196948 8 6 0.000049067 0.000808334 -0.001062506 9 1 0.000009135 0.000290526 -0.000272675 10 1 0.000019951 -0.000186849 -0.000253201 11 6 0.000200179 0.000050781 0.000507988 12 1 -0.000074971 -0.000024495 0.000090794 13 1 0.000118186 -0.000028592 0.000126729 14 6 0.000199650 -0.000050156 0.000507147 15 1 0.000117927 0.000028901 0.000126473 16 1 -0.000074907 0.000024210 0.000090627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062506 RMS 0.000351506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000478 at pt 47 Maximum DWI gradient std dev = 0.066008822 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26132 NET REACTION COORDINATE UP TO THIS POINT = 5.21015 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089803 -1.399851 0.340266 2 1 0 -0.175231 -1.356979 1.447283 3 1 0 -0.103942 -2.472820 0.073729 4 6 0 -1.254376 -0.670284 -0.264763 5 1 0 -2.053395 -1.271483 -0.682440 6 6 0 -1.255685 0.667878 -0.264718 7 1 0 -2.055875 1.267546 -0.682349 8 6 0 -0.092495 1.399656 0.340303 9 1 0 -0.177700 1.356476 1.447322 10 1 0 -0.108746 2.472626 0.073899 11 6 0 1.244413 0.771828 -0.098735 12 1 0 2.053221 1.147449 0.554357 13 1 0 1.484283 1.129923 -1.118930 14 6 0 1.245972 -0.769413 -0.098495 15 1 0 1.486950 -1.127328 -1.118489 16 1 0 2.055302 -1.143190 0.555010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111135 0.000000 3 H 1.105669 1.771111 0.000000 4 C 1.501518 2.137101 2.164996 0.000000 5 H 2.217679 2.840868 2.411508 1.083663 0.000000 6 C 2.449650 2.863279 3.362297 1.338163 2.138213 7 H 3.467879 3.867852 4.286261 2.138215 2.539030 8 C 2.799508 2.971748 3.881657 2.449638 3.467869 9 H 2.971639 2.713456 4.068870 2.863254 3.867853 10 H 3.881674 4.068966 4.945449 3.362298 4.286265 11 C 2.586319 2.989545 3.517890 2.889845 3.923184 12 H 3.335735 3.469219 4.241546 3.862035 4.923942 13 H 3.317643 3.940065 4.113958 3.386828 4.297958 14 C 1.540863 2.180477 2.180259 2.507830 3.388051 15 H 2.165269 3.065742 2.400557 2.907337 3.570009 16 H 2.171052 2.411874 2.581063 3.442330 4.292917 6 7 8 9 10 6 C 0.000000 7 H 1.083662 0.000000 8 C 1.501519 2.217686 0.000000 9 H 2.137124 2.840942 1.111133 0.000000 10 H 2.165005 2.411523 1.105668 1.771112 0.000000 11 C 2.507757 3.387956 1.540859 2.180484 2.180265 12 H 3.442344 4.292848 2.171065 2.412072 2.580898 13 H 2.906990 3.569631 2.165259 3.065806 2.400716 14 C 2.889934 3.923300 2.586290 2.989280 3.517925 15 H 3.387291 4.298518 3.317887 3.940017 4.114330 16 H 3.861936 4.923869 3.335445 3.468552 4.241309 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 H 1.107505 1.767452 0.000000 14 C 1.541241 2.179960 2.169229 0.000000 15 H 2.169221 2.879877 2.257252 1.107503 0.000000 16 H 2.179958 2.290640 2.880135 1.105348 1.767449 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6296637 4.6038782 2.6098737 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6376889053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000080 0.000000 -0.000218 Rot= 1.000000 0.000000 0.000172 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165849065803E-02 A.U. after 10 cycles NFock= 9 Conv=0.95D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.12D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.95D-04 Max=1.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.29D-06 Max=4.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.18D-07 Max=4.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.23D-07 Max=8.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.60D-08 Max=7.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.45D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014187 -0.000482640 -0.000597367 2 1 0.000013152 -0.000177244 -0.000252962 3 1 0.000009720 0.000206408 -0.000126938 4 6 -0.000135082 -0.000085852 0.000406056 5 1 0.000016710 0.000045942 0.000131046 6 6 -0.000135118 0.000085414 0.000405729 7 1 0.000016756 -0.000045879 0.000130951 8 6 0.000013295 0.000482699 -0.000597499 9 1 0.000012744 0.000177301 -0.000252960 10 1 0.000010132 -0.000206383 -0.000126979 11 6 0.000086799 0.000060729 0.000298664 12 1 -0.000063739 -0.000018555 0.000039174 13 1 0.000058816 -0.000022232 0.000102940 14 6 0.000086615 -0.000060418 0.000298272 15 1 0.000058676 0.000022367 0.000102749 16 1 -0.000063664 0.000018341 0.000039123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597499 RMS 0.000211650 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000472 at pt 47 Maximum DWI gradient std dev = 0.109141965 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26133 NET REACTION COORDINATE UP TO THIS POINT = 5.47148 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088860 -1.408580 0.326691 2 1 0 -0.175703 -1.395688 1.434465 3 1 0 -0.101167 -2.474567 0.031579 4 6 0 -1.257987 -0.670126 -0.256864 5 1 0 -2.067476 -1.268387 -0.659646 6 6 0 -1.259293 0.667711 -0.256824 7 1 0 -2.069945 1.264419 -0.659566 8 6 0 -0.091569 1.408388 0.326727 9 1 0 -0.178253 1.395183 1.434507 10 1 0 -0.105977 2.474383 0.031748 11 6 0 1.246935 0.771663 -0.092580 12 1 0 2.047930 1.145527 0.571577 13 1 0 1.503262 1.127919 -1.109587 14 6 0 1.248488 -0.769242 -0.092345 15 1 0 1.505909 -1.125279 -1.109151 16 1 0 2.050001 -1.141284 0.572213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111247 0.000000 3 H 1.106151 1.771334 0.000000 4 C 1.500903 2.135035 2.162738 0.000000 5 H 2.215274 2.824945 2.408118 1.084169 0.000000 6 C 2.453852 2.879625 3.361301 1.337838 2.136329 7 H 3.470206 3.879342 4.281797 2.136331 2.532808 8 C 2.816969 3.016124 3.894167 2.453840 3.470196 9 H 3.016013 2.790872 4.116929 2.879594 3.879335 10 H 3.894187 4.117029 4.948952 3.361304 4.281803 11 C 2.591061 3.008850 3.517215 2.894888 3.933025 12 H 3.339057 3.485239 4.244442 3.861606 4.927419 13 H 3.321382 3.957236 4.105406 3.403616 4.323760 14 C 1.540404 2.179886 2.178315 2.513823 3.400969 15 H 2.164530 3.061196 2.388416 2.927914 3.604388 16 H 2.169436 2.400408 2.587943 3.442694 4.299680 6 7 8 9 10 6 C 0.000000 7 H 1.084167 0.000000 8 C 1.500904 2.215281 0.000000 9 H 2.135055 2.825020 1.111245 0.000000 10 H 2.162747 2.408132 1.106149 1.771336 0.000000 11 C 2.513754 3.400878 1.540399 2.179893 2.178321 12 H 3.442714 4.299622 2.169448 2.400597 2.587777 13 H 2.927577 3.604020 2.164520 3.061264 2.388568 14 C 2.894971 3.933131 2.591032 3.008588 3.517254 15 H 3.404059 4.324294 3.321619 3.957187 4.105776 16 H 3.861502 4.927337 3.338775 3.484585 4.244219 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178587 2.167697 0.000000 15 H 2.167689 2.876664 2.253200 1.107665 0.000000 16 H 2.178585 2.286812 2.876918 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174365 4.6014133 2.5922000 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5309632835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ytl14\Desktop\TS yr 3\exercise 1\TS IRC.chk" B after Tr= 0.000080 0.000000 -0.000246 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175960821161E-02 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=9.31D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.53D-03 Max=1.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=1.93D-04 Max=1.56D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.22D-06 Max=4.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.08D-07 Max=4.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.22D-07 Max=8.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.58D-08 Max=8.10D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.13D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016276 -0.000211616 -0.000190464 2 1 0.000015955 -0.000075293 -0.000233890 3 1 0.000001584 0.000219730 -0.000015166 4 6 -0.000011173 -0.000093041 0.000175788 5 1 0.000055089 0.000036511 0.000072281 6 6 -0.000011330 0.000092955 0.000175740 7 1 0.000055121 -0.000036373 0.000072246 8 6 -0.000016621 0.000211554 -0.000190452 9 1 0.000015777 0.000075343 -0.000233856 10 1 0.000002025 -0.000219704 -0.000015188 11 6 -0.000001462 0.000068633 0.000115866 12 1 -0.000052060 -0.000013483 -0.000005003 13 1 0.000008417 -0.000016730 0.000080625 14 6 -0.000001384 -0.000068577 0.000115900 15 1 0.000008370 0.000016736 0.000080555 16 1 -0.000052033 0.000013355 -0.000004981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233890 RMS 0.000105593 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000507 at pt 64 Maximum DWI gradient std dev = 0.227907437 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26135 NET REACTION COORDINATE UP TO THIS POINT = 5.73283 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.112860 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.11462 -5.73283 2 -0.11452 -5.47148 3 -0.11432 -5.21015 4 -0.11401 -4.94883 5 -0.11358 -4.68753 6 -0.11300 -4.42626 7 -0.11226 -4.16564 8 -0.11120 -3.91530 9 -0.10886 -3.65738 10 -0.10460 -3.39645 11 -0.09858 -3.13523 12 -0.09108 -2.87396 13 -0.08242 -2.61268 14 -0.07289 -2.35139 15 -0.06273 -2.09012 16 -0.05221 -1.82884 17 -0.04157 -1.56758 18 -0.03113 -1.30632 19 -0.02125 -1.04507 20 -0.01248 -0.78381 21 -0.00556 -0.52254 22 -0.00131 -0.26128 23 0.00000 0.00000 24 -0.00099 0.26114 25 -0.00332 0.52230 26 -0.00628 0.78347 27 -0.00946 1.04467 28 -0.01264 1.30590 29 -0.01570 1.56715 30 -0.01858 1.82843 31 -0.02125 2.08971 32 -0.02369 2.35101 33 -0.02590 2.61231 34 -0.02788 2.87362 35 -0.02966 3.13493 36 -0.03123 3.39623 37 -0.03261 3.65753 38 -0.03382 3.91883 39 -0.03487 4.18012 40 -0.03578 4.44141 41 -0.03657 4.70270 42 -0.03725 4.96399 43 -0.03782 5.22528 44 -0.03832 5.48656 45 -0.03874 5.74785 46 -0.03910 6.00914 47 -0.03941 6.27043 48 -0.03967 6.53171 49 -0.03989 6.79298 50 -0.04008 7.05423 51 -0.04024 7.31546 52 -0.04037 7.57666 53 -0.04049 7.83781 54 -0.04060 8.09893 55 -0.04069 8.36003 56 -0.04078 8.62114 57 -0.04086 8.88229 58 -0.04094 9.14349 59 -0.04102 9.40471 60 -0.04109 9.66592 61 -0.04116 9.92706 62 -0.04123 10.18813 63 -0.04129 10.44913 64 -0.04135 10.71012 65 -0.04140 10.97115 66 -0.04144 11.23225 67 -0.04148 11.49339 -------------------------------------------------------------------------- Total number of points: 66 Total number of gradient calculations: 77 Total number of Hessian calculations: 67 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088860 -1.408580 0.326691 2 1 0 -0.175703 -1.395688 1.434465 3 1 0 -0.101167 -2.474567 0.031579 4 6 0 -1.257987 -0.670126 -0.256864 5 1 0 -2.067476 -1.268387 -0.659646 6 6 0 -1.259293 0.667711 -0.256824 7 1 0 -2.069945 1.264419 -0.659566 8 6 0 -0.091569 1.408388 0.326727 9 1 0 -0.178253 1.395183 1.434507 10 1 0 -0.105977 2.474383 0.031748 11 6 0 1.246935 0.771663 -0.092580 12 1 0 2.047930 1.145527 0.571577 13 1 0 1.503262 1.127919 -1.109587 14 6 0 1.248488 -0.769242 -0.092345 15 1 0 1.505909 -1.125279 -1.109151 16 1 0 2.050001 -1.141284 0.572213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111247 0.000000 3 H 1.106151 1.771334 0.000000 4 C 1.500903 2.135035 2.162738 0.000000 5 H 2.215274 2.824945 2.408118 1.084169 0.000000 6 C 2.453852 2.879625 3.361301 1.337838 2.136329 7 H 3.470206 3.879342 4.281797 2.136331 2.532808 8 C 2.816969 3.016124 3.894167 2.453840 3.470196 9 H 3.016013 2.790872 4.116929 2.879594 3.879335 10 H 3.894187 4.117029 4.948952 3.361304 4.281803 11 C 2.591061 3.008850 3.517215 2.894888 3.933025 12 H 3.339057 3.485239 4.244442 3.861606 4.927419 13 H 3.321382 3.957236 4.105406 3.403616 4.323760 14 C 1.540404 2.179886 2.178315 2.513823 3.400969 15 H 2.164530 3.061196 2.388416 2.927914 3.604388 16 H 2.169436 2.400408 2.587943 3.442694 4.299680 6 7 8 9 10 6 C 0.000000 7 H 1.084167 0.000000 8 C 1.500904 2.215281 0.000000 9 H 2.135055 2.825020 1.111245 0.000000 10 H 2.162747 2.408132 1.106149 1.771336 0.000000 11 C 2.513754 3.400878 1.540399 2.179893 2.178321 12 H 3.442714 4.299622 2.169448 2.400597 2.587777 13 H 2.927577 3.604020 2.164520 3.061264 2.388568 14 C 2.894971 3.933131 2.591032 3.008588 3.517254 15 H 3.404059 4.324294 3.321619 3.957187 4.105776 16 H 3.861502 4.927337 3.338775 3.484585 4.244219 11 12 13 14 15 11 C 0.000000 12 H 1.105655 0.000000 13 H 1.107666 1.767282 0.000000 14 C 1.540906 2.178587 2.167697 0.000000 15 H 2.167689 2.876664 2.253200 1.107665 0.000000 16 H 2.178585 2.286812 2.876918 1.105656 1.767279 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6174365 4.6014133 2.5922000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.07509 -0.94665 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254888 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.859089 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871403 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156306 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156311 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859087 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877755 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.871626 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.871630 0.000000 16 H 0.000000 0.000000 0.000000 0.877754 Mulliken charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156306 5 H 0.134608 6 C -0.156311 7 H 0.134608 8 C -0.254887 9 H 0.140913 10 H 0.128596 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243539 15 H 0.128370 16 H 0.122246 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021699 6 C -0.021703 8 C 0.014623 11 C 0.007083 14 C 0.007077 APT charges: 1 1 C -0.254888 2 H 0.140911 3 H 0.128597 4 C -0.156306 5 H 0.134608 6 C -0.156311 7 H 0.134608 8 C -0.254887 9 H 0.140913 10 H 0.128596 11 C -0.243537 12 H 0.122245 13 H 0.128374 14 C -0.243539 15 H 0.128370 16 H 0.122246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014620 4 C -0.021699 6 C -0.021703 8 C 0.014623 11 C 0.007083 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4526 Y= 0.0004 Z= 0.2494 Tot= 0.5167 N-N= 1.465309632835D+02 E-N=-2.511310153631D+02 KE=-2.116453283251D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.190 -0.015 41.015 2.546 0.003 21.043 This type of calculation cannot be archived. COMMON SENSE IS NOT SO COMMON. -- VOLTAIRE Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 14:26:35 2017.